(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(2H-tetrazol-5-yl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one

C29H38N4O2 — CID 118408873

IUPAC(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(2H-tetrazol-5-yl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(c4nn[nH]n4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C29H38N4O2/c1-17-18-7-8-21-27(4,19(18)15-20(34)23(17)35)12-14-29(6)22-16-26(3,24-30-32-33-31-24)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,35H,9-14,16H2,1-6H3,(H,30,31,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
InChIKeyTXANSOGODOQSJK-JJWQIEBTSA-N
MW474.65 g/mol
LogP6.08
Rot. Bonds1

About (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(2H-tetrazol-5-yl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one

(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(2H-tetrazol-5-yl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one (PubChem CID 118408873) has the molecular formula C29H38N4O2 and a molecular weight of 474.65 g/mol. Its IUPAC name is (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(2H-tetrazol-5-yl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one.

Molecular Properties

Compound Name(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(2H-tetrazol-5-yl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one
PubChem CID118408873
Molecular FormulaC29H38N4O2
Molecular Weight474.65 g/mol
Exact Mass474.30
IUPAC Name(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(2H-tetrazol-5-yl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(c4nn[nH]n4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C29H38N4O2/c1-17-18-7-8-21-27(4,19(18)15-20(34)23(17)35)12-14-29(6)22-16-26(3,24-30-32-33-31-24)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,35H,9-14,16H2,1-6H3,(H,30,31,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
InChIKeyTXANSOGODOQSJK-JJWQIEBTSA-N
XLogP6.08
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(2H-tetrazol-5-yl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(2H-tetrazol-5-yl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one?
The IUPAC name of (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(2H-tetrazol-5-yl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one (CID 118408873) is (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(2H-tetrazol-5-yl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one.
What is the SMILES notation for (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(2H-tetrazol-5-yl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one?
The canonical SMILES for (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(2H-tetrazol-5-yl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one is CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(c4nn[nH]n4)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(2H-tetrazol-5-yl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one?
The InChIKey is TXANSOGODOQSJK-JJWQIEBTSA-N. The full InChI is InChI=1S/C29H38N4O2/c1-17-18-7-8-21-27(4,19(18)15-20(34)23(17)35)12-14-29(6)22-16-26(3,24-30-32-33-31-24)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,35H,9-14,16H2,1-6H3,(H,30,31,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1.
What are the key properties of (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(2H-tetrazol-5-yl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one?
(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(2H-tetrazol-5-yl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one has a molecular weight of 474.65 g/mol, XLogP of 6.08, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(2H-tetrazol-5-yl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one is sourced from PubChem (CID 118408873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).