ethanol;methyl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-amino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;methyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-10-hydroxyimino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate

C64H102N2O8 — CID 172938482

IUPACethanol;methyl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-amino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;methyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-10-hydroxyimino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
SMILESCCO.COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCC(N)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C31H47NO4.C31H49NO3.C2H6O/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)32-35)21(33)17-19-20-18-28(4,25(34)36-8)14-13-27(20,3)15-16-30(19,31)6;1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)32)21(33)17-19-20-18-28(4,25(34)35-8)14-13-27(20,3)15-16-30(19,31)6;1-2-3/h17,20,22,24,35H,9-16,18H2,1-8H3;17,20,22-24H,9-16,18,32H2,1-8H3;3H,2H2,1H3/b32-23+;;/t20-,22-,24+,27+,28-,29-,30+,31+;20-,22-,23?,24+,27+,28-,29-,30+,31+;/m00./s1
InChIKeyHZBUHAZQDYTQQT-PJRHOPKGSA-N
MW1027.53 g/mol
LogP13.44
Rot. Bonds2

About ethanol;methyl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-amino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;methyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-10-hydroxyimino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate

ethanol;methyl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-amino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;methyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-10-hydroxyimino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate (PubChem CID 172938482) has the molecular formula C64H102N2O8 and a molecular weight of 1027.53 g/mol. Its IUPAC name is ethanol;methyl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-amino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;methyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-10-hydroxyimino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate.

Molecular Properties

Compound Nameethanol;methyl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-amino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;methyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-10-hydroxyimino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
PubChem CID172938482
Molecular FormulaC64H102N2O8
Molecular Weight1027.53 g/mol
Exact Mass1026.76
IUPAC Nameethanol;methyl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-amino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;methyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-10-hydroxyimino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
SMILESCCO.COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCC(N)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C31H47NO4.C31H49NO3.C2H6O/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)32-35)21(33)17-19-20-18-28(4,25(34)36-8)14-13-27(20,3)15-16-30(19,31)6;1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)32)21(33)17-19-20-18-28(4,25(34)35-8)14-13-27(20,3)15-16-30(19,31)6;1-2-3/h17,20,22,24,35H,9-16,18H2,1-8H3;17,20,22-24H,9-16,18,32H2,1-8H3;3H,2H2,1H3/b32-23+;;/t20-,22-,24+,27+,28-,29-,30+,31+;20-,22-,23?,24+,27+,28-,29-,30+,31+;/m00./s1
InChIKeyHZBUHAZQDYTQQT-PJRHOPKGSA-N
XLogP13.44
TPSA165.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.53
LogP ≤ 513.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethanol;methyl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-amino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;methyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-10-hydroxyimino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate with MolForge

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Related Compounds

methyl (2S,4aS,6aR,6aS,6bR,8aR,12aS)-10-amino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 157457823
methyl (2R,4aR,6aR,6bR,12aS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
CID 23798188
methyl (2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 124722535
methyl (2S,4aS,6bR,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 5319667
methyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 10950995
methyl (2S,4aS,6aR,6aR,6bS,8aS,10S,12aR,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 11908326
methane;methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 144693400
(2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-amino-N-ethoxy-N-ethyl-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 87104858
(2S,4aS,6aR,6aS,6bR,10R,12aS,14bR)-10-amino-N-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 87104409
benzyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10E,12aS)-10-hydroxyimino-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
CID 142548302
ethyl (2S,4aS,6aS,6bR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 71091041
methyl (3aR,5aR,5bS,7aS,10S,11aR,13aR,13bS)-5a,5b,7a,10,13b-pentamethyl-3,13-dioxo-1,2,3a,4,5,6,7,8,9,11,11a,13a-dodecahydrocyclopenta[a]chrysene-10-carboxylate
CID 71677511

Frequently Asked Questions

What is the IUPAC name of ethanol;methyl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-amino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;methyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-10-hydroxyimino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate?
The IUPAC name of ethanol;methyl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-amino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;methyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-10-hydroxyimino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate (CID 172938482) is ethanol;methyl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-amino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;methyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-10-hydroxyimino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate.
What is the SMILES notation for ethanol;methyl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-amino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;methyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-10-hydroxyimino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate?
The canonical SMILES for ethanol;methyl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-amino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;methyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-10-hydroxyimino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate is CCO.COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCC(N)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of ethanol;methyl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-amino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;methyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-10-hydroxyimino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate?
The InChIKey is HZBUHAZQDYTQQT-PJRHOPKGSA-N. The full InChI is InChI=1S/C31H47NO4.C31H49NO3.C2H6O/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)32-35)21(33)17-19-20-18-28(4,25(34)36-8)14-13-27(20,3)15-16-30(19,31)6;1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)32)21(33)17-19-20-18-28(4,25(34)35-8)14-13-27(20,3)15-16-30(19,31)6;1-2-3/h17,20,22,24,35H,9-16,18H2,1-8H3;17,20,22-24H,9-16,18,32H2,1-8H3;3H,2H2,1H3/b32-23+;;/t20-,22-,24+,27+,28-,29-,30+,31+;20-,22-,23?,24+,27+,28-,29-,30+,31+;/m00./s1.
What are the key properties of ethanol;methyl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-amino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;methyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-10-hydroxyimino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate?
ethanol;methyl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-amino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;methyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-10-hydroxyimino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate has a molecular weight of 1027.53 g/mol, XLogP of 13.44, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;methyl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-amino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;methyl (2S,4aS,6aR,6aS,6bR,8aR,10E,12aS,14bR)-10-hydroxyimino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate is sourced from PubChem (CID 172938482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).