[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(hydroxymethylamino)-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]methanol

C31H53NO2 — CID 164889094

IUPAC[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(hydroxymethylamino)-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]methanol
SMILESCC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](NCO)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C31H53NO2/c1-26(2)14-16-31(19-33)17-15-29(6)21(22(31)18-26)8-9-24-28(5)12-11-25(32-20-34)27(3,4)23(28)10-13-30(24,29)7/h8,22-25,32-34H,9-20H2,1-7H3/t22-,23-,24+,25-,28-,29+,30+,31+/m0/s1
InChIKeyKJOLTDNRYGTPII-RJMCMVOWSA-N
MW471.77 g/mol
LogP6.69
Rot. Bonds3

About [(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(hydroxymethylamino)-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]methanol

[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(hydroxymethylamino)-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]methanol (PubChem CID 164889094) has the molecular formula C31H53NO2 and a molecular weight of 471.77 g/mol. Its IUPAC name is [(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(hydroxymethylamino)-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]methanol.

Molecular Properties

Compound Name[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(hydroxymethylamino)-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]methanol
PubChem CID164889094
Molecular FormulaC31H53NO2
Molecular Weight471.77 g/mol
Exact Mass471.41
IUPAC Name[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(hydroxymethylamino)-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]methanol
SMILESCC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](NCO)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C31H53NO2/c1-26(2)14-16-31(19-33)17-15-29(6)21(22(31)18-26)8-9-24-28(5)12-11-25(32-20-34)27(3,4)23(28)10-13-30(24,29)7/h8,22-25,32-34H,9-20H2,1-7H3/t22-,23-,24+,25-,28-,29+,30+,31+/m0/s1
InChIKeyKJOLTDNRYGTPII-RJMCMVOWSA-N
XLogP6.69
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.77
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(hydroxymethylamino)-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]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(hydroxymethylamino)-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]methanol?
The IUPAC name of [(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(hydroxymethylamino)-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]methanol (CID 164889094) is [(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(hydroxymethylamino)-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]methanol.
What is the SMILES notation for [(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(hydroxymethylamino)-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]methanol?
The canonical SMILES for [(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(hydroxymethylamino)-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]methanol is CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](NCO)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of [(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(hydroxymethylamino)-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]methanol?
The InChIKey is KJOLTDNRYGTPII-RJMCMVOWSA-N. The full InChI is InChI=1S/C31H53NO2/c1-26(2)14-16-31(19-33)17-15-29(6)21(22(31)18-26)8-9-24-28(5)12-11-25(32-20-34)27(3,4)23(28)10-13-30(24,29)7/h8,22-25,32-34H,9-20H2,1-7H3/t22-,23-,24+,25-,28-,29+,30+,31+/m0/s1.
What are the key properties of [(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(hydroxymethylamino)-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]methanol?
[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(hydroxymethylamino)-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]methanol has a molecular weight of 471.77 g/mol, XLogP of 6.69, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(hydroxymethylamino)-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]methanol is sourced from PubChem (CID 164889094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).