methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-9-(acetyloxymethyl)-2,2,6a,6b,12a-pentamethyl-10-methylidene-14-oxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate

C33H48O5 — CID 88988548

IUPACmethyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-9-(acetyloxymethyl)-2,2,6a,6b,12a-pentamethyl-10-methylidene-14-oxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
SMILESC=C1CC[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1COC(C)=O
InChIInChI=1S/C33H48O5/c1-20-9-11-30(5)23(22(20)19-38-21(2)34)10-12-31(6)26(30)17-25(35)27-24-18-29(3,4)13-15-33(24,28(36)37-8)16-14-32(27,31)7/h17,22-24,27H,1,9-16,18-19H2,2-8H3/t22?,23-,24-,27-,30-,31+,32+,33-/m0/s1
InChIKeyOKEHFKDSMXBYRG-NPTRRNCISA-N
MW524.74 g/mol
LogP6.85
Rot. Bonds3

About methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-9-(acetyloxymethyl)-2,2,6a,6b,12a-pentamethyl-10-methylidene-14-oxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate

methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-9-(acetyloxymethyl)-2,2,6a,6b,12a-pentamethyl-10-methylidene-14-oxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate (PubChem CID 88988548) has the molecular formula C33H48O5 and a molecular weight of 524.74 g/mol. Its IUPAC name is methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-9-(acetyloxymethyl)-2,2,6a,6b,12a-pentamethyl-10-methylidene-14-oxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-9-(acetyloxymethyl)-2,2,6a,6b,12a-pentamethyl-10-methylidene-14-oxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
PubChem CID88988548
Molecular FormulaC33H48O5
Molecular Weight524.74 g/mol
Exact Mass524.35
IUPAC Namemethyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-9-(acetyloxymethyl)-2,2,6a,6b,12a-pentamethyl-10-methylidene-14-oxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
SMILESC=C1CC[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1COC(C)=O
InChIInChI=1S/C33H48O5/c1-20-9-11-30(5)23(22(20)19-38-21(2)34)10-12-31(6)26(30)17-25(35)27-24-18-29(3,4)13-15-33(24,28(36)37-8)16-14-32(27,31)7/h17,22-24,27H,1,9-16,18-19H2,2-8H3/t22?,23-,24-,27-,30-,31+,32+,33-/m0/s1
InChIKeyOKEHFKDSMXBYRG-NPTRRNCISA-N
XLogP6.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.74
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-9-(acetyloxymethyl)-2,2,6a,6b,12a-pentamethyl-10-methylidene-14-oxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate with MolForge

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Related Compounds

methyl (4aS,6aR,6bS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 138567976
methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-10-hydroxyimino-9-(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-14-oxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 126733224
methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-methylidene-14-oxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate
CID 88988450
methyl (4aS,6aR,6bS,8aR,10S,12aS,14aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 93077812
methyl (4aS,6aS,6bS,8aS,10S,12aR,14aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 129460552
[(4R,6aR,6aS,6bR,8aS,12aS,14bS)-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicen-4-yl]methyl-methoxyazanide
CID 163978114
dimethyl (4S,4aS,6aR,6aS,6bR,8aS,12aS,14bS)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-2,4,4a,5,6,6a,7,8,9,10,12,12a-dodecahydro-1H-picene-2,8a-dicarboxylate
CID 70808184
methyl (4aS,6aR,6bS,8aR,9R,12aS)-9-(acetyloxymethyl)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 126733315
methyl (4aS,6aR,6bS,8aR,12aS)-10-acetyloxy-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 70921155
methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 10744218
(4aS,6aR,6bS,8aS,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 70808130
methyl (4aS,6aR,6bS,12aS)-11-cyano-2,2,6a,6b,12a-pentamethyl-9-methylidene-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 166848891

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-9-(acetyloxymethyl)-2,2,6a,6b,12a-pentamethyl-10-methylidene-14-oxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate?
The IUPAC name of methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-9-(acetyloxymethyl)-2,2,6a,6b,12a-pentamethyl-10-methylidene-14-oxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate (CID 88988548) is methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-9-(acetyloxymethyl)-2,2,6a,6b,12a-pentamethyl-10-methylidene-14-oxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate.
What is the SMILES notation for methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-9-(acetyloxymethyl)-2,2,6a,6b,12a-pentamethyl-10-methylidene-14-oxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate?
The canonical SMILES for methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-9-(acetyloxymethyl)-2,2,6a,6b,12a-pentamethyl-10-methylidene-14-oxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate is C=C1CC[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1COC(C)=O.
What is the InChIKey of methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-9-(acetyloxymethyl)-2,2,6a,6b,12a-pentamethyl-10-methylidene-14-oxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate?
The InChIKey is OKEHFKDSMXBYRG-NPTRRNCISA-N. The full InChI is InChI=1S/C33H48O5/c1-20-9-11-30(5)23(22(20)19-38-21(2)34)10-12-31(6)26(30)17-25(35)27-24-18-29(3,4)13-15-33(24,28(36)37-8)16-14-32(27,31)7/h17,22-24,27H,1,9-16,18-19H2,2-8H3/t22?,23-,24-,27-,30-,31+,32+,33-/m0/s1.
What are the key properties of methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-9-(acetyloxymethyl)-2,2,6a,6b,12a-pentamethyl-10-methylidene-14-oxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate?
methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-9-(acetyloxymethyl)-2,2,6a,6b,12a-pentamethyl-10-methylidene-14-oxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate has a molecular weight of 524.74 g/mol, XLogP of 6.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-9-(acetyloxymethyl)-2,2,6a,6b,12a-pentamethyl-10-methylidene-14-oxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 88988548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).