(3R,4S,4aR,6aR,6bS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicen-3-ol

C29H42O2 — CID 42643215

IUPAC(3R,4S,4aR,6aR,6bS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicen-3-ol
SMILESCc1ccc2c(c1C)C1=CC[C@@H]3[C@@]4(C)CC[C@@H](O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C29H42O2/c1-18-7-8-20-11-15-28(5)21(25(20)19(18)2)9-10-23-26(3)14-13-24(31)27(4,17-30)22(26)12-16-29(23,28)6/h7-9,22-24,30-31H,10-17H2,1-6H3/t22-,23-,24-,26+,27-,28-,29-/m1/s1
InChIKeyNOMDWAAODUIOPI-LJAWVBNOSA-N
MW422.65 g/mol
LogP6.24
Rot. Bonds1

About (3R,4S,4aR,6aR,6bS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicen-3-ol

(3R,4S,4aR,6aR,6bS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicen-3-ol (PubChem CID 42643215) has the molecular formula C29H42O2 and a molecular weight of 422.65 g/mol. Its IUPAC name is (3R,4S,4aR,6aR,6bS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicen-3-ol.

Molecular Properties

Compound Name(3R,4S,4aR,6aR,6bS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicen-3-ol
PubChem CID42643215
Molecular FormulaC29H42O2
Molecular Weight422.65 g/mol
Exact Mass422.32
IUPAC Name(3R,4S,4aR,6aR,6bS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicen-3-ol
SMILESCc1ccc2c(c1C)C1=CC[C@@H]3[C@@]4(C)CC[C@@H](O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C29H42O2/c1-18-7-8-20-11-15-28(5)21(25(20)19(18)2)9-10-23-26(3)14-13-24(31)27(4,17-30)22(26)12-16-29(23,28)6/h7-9,22-24,30-31H,10-17H2,1-6H3/t22-,23-,24-,26+,27-,28-,29-/m1/s1
InChIKeyNOMDWAAODUIOPI-LJAWVBNOSA-N
XLogP6.24
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3R,4S,4aR,6aR,6bS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicen-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,4aR,6aR,6bS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicen-3-ol?
The IUPAC name of (3R,4S,4aR,6aR,6bS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicen-3-ol (CID 42643215) is (3R,4S,4aR,6aR,6bS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicen-3-ol.
What is the SMILES notation for (3R,4S,4aR,6aR,6bS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicen-3-ol?
The canonical SMILES for (3R,4S,4aR,6aR,6bS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicen-3-ol is Cc1ccc2c(c1C)C1=CC[C@@H]3[C@@]4(C)CC[C@@H](O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of (3R,4S,4aR,6aR,6bS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicen-3-ol?
The InChIKey is NOMDWAAODUIOPI-LJAWVBNOSA-N. The full InChI is InChI=1S/C29H42O2/c1-18-7-8-20-11-15-28(5)21(25(20)19(18)2)9-10-23-26(3)14-13-24(31)27(4,17-30)22(26)12-16-29(23,28)6/h7-9,22-24,30-31H,10-17H2,1-6H3/t22-,23-,24-,26+,27-,28-,29-/m1/s1.
What are the key properties of (3R,4S,4aR,6aR,6bS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicen-3-ol?
(3R,4S,4aR,6aR,6bS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicen-3-ol has a molecular weight of 422.65 g/mol, XLogP of 6.24, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,4aR,6aR,6bS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicen-3-ol is sourced from PubChem (CID 42643215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).