[(1R,2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(hydroxymethylamino)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]methanol

C31H53NO2 — CID 172676691

IUPAC[(1R,2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(hydroxymethylamino)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]methanol
SMILESC[C@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](NCO)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)CC[C@@H]1C
InChIInChI=1S/C31H53NO2/c1-20-10-15-31(18-33)17-16-29(6)22(26(31)21(20)2)8-9-24-28(5)13-12-25(32-19-34)27(3,4)23(28)11-14-30(24,29)7/h8,20-21,23-26,32-34H,9-19H2,1-7H3/t20-,21+,23-,24+,25-,26-,28-,29+,30+,31+/m0/s1
InChIKeyKCFHAKKNFTYLKA-CIZOHREYSA-N
MW471.77 g/mol
LogP6.54
Rot. Bonds3

About [(1R,2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(hydroxymethylamino)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]methanol

[(1R,2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(hydroxymethylamino)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]methanol (PubChem CID 172676691) has the molecular formula C31H53NO2 and a molecular weight of 471.77 g/mol. Its IUPAC name is [(1R,2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(hydroxymethylamino)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]methanol.

Molecular Properties

Compound Name[(1R,2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(hydroxymethylamino)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]methanol
PubChem CID172676691
Molecular FormulaC31H53NO2
Molecular Weight471.77 g/mol
Exact Mass471.41
IUPAC Name[(1R,2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(hydroxymethylamino)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]methanol
SMILESC[C@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](NCO)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)CC[C@@H]1C
InChIInChI=1S/C31H53NO2/c1-20-10-15-31(18-33)17-16-29(6)22(26(31)21(20)2)8-9-24-28(5)13-12-25(32-19-34)27(3,4)23(28)11-14-30(24,29)7/h8,20-21,23-26,32-34H,9-19H2,1-7H3/t20-,21+,23-,24+,25-,26-,28-,29+,30+,31+/m0/s1
InChIKeyKCFHAKKNFTYLKA-CIZOHREYSA-N
XLogP6.54
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 ≤ 56.54
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 [(1R,2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(hydroxymethylamino)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(hydroxymethylamino)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]methanol?
The IUPAC name of [(1R,2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(hydroxymethylamino)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]methanol (CID 172676691) is [(1R,2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(hydroxymethylamino)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]methanol.
What is the SMILES notation for [(1R,2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(hydroxymethylamino)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]methanol?
The canonical SMILES for [(1R,2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(hydroxymethylamino)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]methanol is C[C@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](NCO)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)CC[C@@H]1C.
What is the InChIKey of [(1R,2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(hydroxymethylamino)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]methanol?
The InChIKey is KCFHAKKNFTYLKA-CIZOHREYSA-N. The full InChI is InChI=1S/C31H53NO2/c1-20-10-15-31(18-33)17-16-29(6)22(26(31)21(20)2)8-9-24-28(5)13-12-25(32-19-34)27(3,4)23(28)11-14-30(24,29)7/h8,20-21,23-26,32-34H,9-19H2,1-7H3/t20-,21+,23-,24+,25-,26-,28-,29+,30+,31+/m0/s1.
What are the key properties of [(1R,2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(hydroxymethylamino)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]methanol?
[(1R,2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(hydroxymethylamino)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]methanol has a molecular weight of 471.77 g/mol, XLogP of 6.54, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(hydroxymethylamino)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]methanol is sourced from PubChem (CID 172676691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).