[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] carbamate

C32H51N3O5 — CID 56653801

IUPAC[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] carbamate
SMILESCN(O)C(=O)N[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(N)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C32H51N3O5/c1-27(2)22-9-12-32(7)24(30(22,5)11-10-23(27)40-25(33)37)21(36)17-19-20-18-29(4,34-26(38)35(8)39)15-13-28(20,3)14-16-31(19,32)6/h17,20,22-24,39H,9-16,18H2,1-8H3,(H2,33,37)(H,34,38)/t20-,22-,23-,24+,28+,29-,30-,31+,32+/m0/s1
InChIKeyGVWXVLHAYMXNHD-RUDZOKNZSA-N
MW557.78 g/mol
LogP6.21
Rot. Bonds2

About [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] carbamate

[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] carbamate (PubChem CID 56653801) has the molecular formula C32H51N3O5 and a molecular weight of 557.78 g/mol. Its IUPAC name is [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] carbamate.

Molecular Properties

Compound Name[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] carbamate
PubChem CID56653801
Molecular FormulaC32H51N3O5
Molecular Weight557.78 g/mol
Exact Mass557.38
IUPAC Name[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] carbamate
SMILESCN(O)C(=O)N[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(N)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C32H51N3O5/c1-27(2)22-9-12-32(7)24(30(22,5)11-10-23(27)40-25(33)37)21(36)17-19-20-18-29(4,34-26(38)35(8)39)15-13-28(20,3)14-16-31(19,32)6/h17,20,22-24,39H,9-16,18H2,1-8H3,(H2,33,37)(H,34,38)/t20-,22-,23-,24+,28+,29-,30-,31+,32+/m0/s1
InChIKeyGVWXVLHAYMXNHD-RUDZOKNZSA-N
XLogP6.21
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.78
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] carbamate with MolForge

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Related Compounds

4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4-oxobutanoic acid
CID 56653803
[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(trifluoromethylsulfonylcarbamoylamino)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] carbamate
CID 56651375
3-[(1R,2S,5S,8S,10R,14R,15S,21R)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-8-yl]-1-hydroxy-1-methylurea
CID 56656469
[(3R,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-[hydroxy(methyl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
CID 87104781
(2S,4aS,6aS,6bR,10S,12aS)-10-acetyloxy-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-carboxylic acid
CID 45024399
(2S,4aS,6aS,6aS,6bR,8aR,10S,12aS,14bS)-10-acetyloxy-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-carboxylic acid
CID 40884570
[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carbonochloridoyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
CID 14822358
2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(3-oxobutanoyloxy)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 86628805
[2-[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-2-yl]-2-oxoethyl] acetate
CID 71677526
[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] hexadecanoate
CID 102276844
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
(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

Frequently Asked Questions

What is the IUPAC name of [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] carbamate?
The IUPAC name of [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] carbamate (CID 56653801) is [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] carbamate.
What is the SMILES notation for [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] carbamate?
The canonical SMILES for [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] carbamate is CN(O)C(=O)N[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(N)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] carbamate?
The InChIKey is GVWXVLHAYMXNHD-RUDZOKNZSA-N. The full InChI is InChI=1S/C32H51N3O5/c1-27(2)22-9-12-32(7)24(30(22,5)11-10-23(27)40-25(33)37)21(36)17-19-20-18-29(4,34-26(38)35(8)39)15-13-28(20,3)14-16-31(19,32)6/h17,20,22-24,39H,9-16,18H2,1-8H3,(H2,33,37)(H,34,38)/t20-,22-,23-,24+,28+,29-,30-,31+,32+/m0/s1.
What are the key properties of [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] carbamate?
[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] carbamate has a molecular weight of 557.78 g/mol, XLogP of 6.21, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] carbamate is sourced from PubChem (CID 56653801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).