[(4aS,6aR,6aS,6bR,8R,10R,12aR,14bR)-8,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picen-4a-yl]methyl hydrogen carbonate

C31H48O7 — CID 69188265

IUPAC[(4aS,6aR,6aS,6bR,8R,10R,12aR,14bR)-8,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picen-4a-yl]methyl hydrogen carbonate
SMILESCC1(C)CC[C@]2(COC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=O)[C@H](O)C(C)(CO)C5C(O)C[C@]43C)[C@H]2C1
InChIInChI=1S/C31H48O7/c1-26(2)9-11-31(17-38-25(36)37)12-10-29(5)18(19(31)13-26)7-8-22-27(3)14-21(34)24(35)28(4,16-32)23(27)20(33)15-30(22,29)6/h7,19-20,22-24,32-33,35H,8-17H2,1-6H3,(H,36,37)/t19-,20?,22-,23?,24+,27-,28?,29-,30-,31-/m1/s1
InChIKeyQYVVMNHMJOFCFR-IEWZRUHESA-N
MW532.72 g/mol
LogP4.97
Rot. Bonds3

About [(4aS,6aR,6aS,6bR,8R,10R,12aR,14bR)-8,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picen-4a-yl]methyl hydrogen carbonate

[(4aS,6aR,6aS,6bR,8R,10R,12aR,14bR)-8,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picen-4a-yl]methyl hydrogen carbonate (PubChem CID 69188265) has the molecular formula C31H48O7 and a molecular weight of 532.72 g/mol. Its IUPAC name is [(4aS,6aR,6aS,6bR,8R,10R,12aR,14bR)-8,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picen-4a-yl]methyl hydrogen carbonate.

Molecular Properties

Compound Name[(4aS,6aR,6aS,6bR,8R,10R,12aR,14bR)-8,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picen-4a-yl]methyl hydrogen carbonate
PubChem CID69188265
Molecular FormulaC31H48O7
Molecular Weight532.72 g/mol
Exact Mass532.34
IUPAC Name[(4aS,6aR,6aS,6bR,8R,10R,12aR,14bR)-8,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picen-4a-yl]methyl hydrogen carbonate
SMILESCC1(C)CC[C@]2(COC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=O)[C@H](O)C(C)(CO)C5C(O)C[C@]43C)[C@H]2C1
InChIInChI=1S/C31H48O7/c1-26(2)9-11-31(17-38-25(36)37)12-10-29(5)18(19(31)13-26)7-8-22-27(3)14-21(34)24(35)28(4,16-32)23(27)20(33)15-30(22,29)6/h7,19-20,22-24,32-33,35H,8-17H2,1-6H3,(H,36,37)/t19-,20?,22-,23?,24+,27-,28?,29-,30-,31-/m1/s1
InChIKeyQYVVMNHMJOFCFR-IEWZRUHESA-N
XLogP4.97
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.72
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4aS,6aR,6aS,6bR,8R,10R,12aR,14bR)-8,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picen-4a-yl]methyl hydrogen carbonate with MolForge

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Related Compounds

(4aS,6aS,6bR,8R,9R,10R,11R,12aR)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 12073159
(2S,3R,4R,4aS,5R,6aR,6bS,8aS,12aS,14aS,14bR)-2,3,5-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
CID 163067218
(4aS,6aS,6bR,8S,9R,10S,12aR)-8,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbaldehyde
CID 162417965
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bR)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 162987991
(10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl)methyl acetate
CID 14777912
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10S,12aR,14bS)-8,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 54671990
(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 10456880
(4aR,5R,6aR,6bS,8aR,12aS,14aS,14bR)-5-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
CID 162927462
(1R,4aS,6aS,6bR,8R,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 56776210
(4aS,6aR,6aS,6bR,8R,8aR,10S,12aR,14bR)-8,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 51892376
(4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
CID 171357009
(3S,6aR,8aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 5317209

Frequently Asked Questions

What is the IUPAC name of [(4aS,6aR,6aS,6bR,8R,10R,12aR,14bR)-8,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picen-4a-yl]methyl hydrogen carbonate?
The IUPAC name of [(4aS,6aR,6aS,6bR,8R,10R,12aR,14bR)-8,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picen-4a-yl]methyl hydrogen carbonate (CID 69188265) is [(4aS,6aR,6aS,6bR,8R,10R,12aR,14bR)-8,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picen-4a-yl]methyl hydrogen carbonate.
What is the SMILES notation for [(4aS,6aR,6aS,6bR,8R,10R,12aR,14bR)-8,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picen-4a-yl]methyl hydrogen carbonate?
The canonical SMILES for [(4aS,6aR,6aS,6bR,8R,10R,12aR,14bR)-8,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picen-4a-yl]methyl hydrogen carbonate is CC1(C)CC[C@]2(COC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=O)[C@H](O)C(C)(CO)C5C(O)C[C@]43C)[C@H]2C1.
What is the InChIKey of [(4aS,6aR,6aS,6bR,8R,10R,12aR,14bR)-8,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picen-4a-yl]methyl hydrogen carbonate?
The InChIKey is QYVVMNHMJOFCFR-IEWZRUHESA-N. The full InChI is InChI=1S/C31H48O7/c1-26(2)9-11-31(17-38-25(36)37)12-10-29(5)18(19(31)13-26)7-8-22-27(3)14-21(34)24(35)28(4,16-32)23(27)20(33)15-30(22,29)6/h7,19-20,22-24,32-33,35H,8-17H2,1-6H3,(H,36,37)/t19-,20?,22-,23?,24+,27-,28?,29-,30-,31-/m1/s1.
What are the key properties of [(4aS,6aR,6aS,6bR,8R,10R,12aR,14bR)-8,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picen-4a-yl]methyl hydrogen carbonate?
[(4aS,6aR,6aS,6bR,8R,10R,12aR,14bR)-8,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picen-4a-yl]methyl hydrogen carbonate has a molecular weight of 532.72 g/mol, XLogP of 4.97, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6aR,6aS,6bR,8R,10R,12aR,14bR)-8,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picen-4a-yl]methyl hydrogen carbonate is sourced from PubChem (CID 69188265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).