1-(3-hydroxypropyl)-4b,6a,9,9,10b,12a-hexamethyl-2-prop-1-en-2-yl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-ol

C30H52O2 — CID 162864160

IUPAC1-(3-hydroxypropyl)-4b,6a,9,9,10b,12a-hexamethyl-2-prop-1-en-2-yl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-ol
SMILESC=C(C)C1(O)CCC2C(C)(CCC3(C)C4CC(C)(C)CCC4(C)CCC23C)C1CCCO
InChIInChI=1S/C30H52O2/c1-21(2)30(32)12-11-22-27(6,23(30)10-9-19-31)16-18-29(8)24-20-25(3,4)13-14-26(24,5)15-17-28(22,29)7/h22-24,31-32H,1,9-20H2,2-8H3
InChIKeyMWXHPTNZHHMATE-UHFFFAOYSA-N
MW444.74 g/mol
LogP7.53
Rot. Bonds4

About 1-(3-hydroxypropyl)-4b,6a,9,9,10b,12a-hexamethyl-2-prop-1-en-2-yl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-ol

1-(3-hydroxypropyl)-4b,6a,9,9,10b,12a-hexamethyl-2-prop-1-en-2-yl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-ol (PubChem CID 162864160) has the molecular formula C30H52O2 and a molecular weight of 444.74 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-4b,6a,9,9,10b,12a-hexamethyl-2-prop-1-en-2-yl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-ol.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-4b,6a,9,9,10b,12a-hexamethyl-2-prop-1-en-2-yl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-ol
PubChem CID162864160
Molecular FormulaC30H52O2
Molecular Weight444.74 g/mol
Exact Mass444.40
IUPAC Name1-(3-hydroxypropyl)-4b,6a,9,9,10b,12a-hexamethyl-2-prop-1-en-2-yl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-ol
SMILESC=C(C)C1(O)CCC2C(C)(CCC3(C)C4CC(C)(C)CCC4(C)CCC23C)C1CCCO
InChIInChI=1S/C30H52O2/c1-21(2)30(32)12-11-22-27(6,23(30)10-9-19-31)16-18-29(8)24-20-25(3,4)13-14-26(24,5)15-17-28(22,29)7/h22-24,31-32H,1,9-20H2,2-8H3
InChIKeyMWXHPTNZHHMATE-UHFFFAOYSA-N
XLogP7.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.74
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-hydroxypropyl)-4b,6a,9,9,10b,12a-hexamethyl-2-prop-1-en-2-yl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-ol with MolForge

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Related Compounds

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CID 5320364
(4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl)methanol
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methyl 2-[1-(2-methoxy-2-oxoethyl)-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoate
CID 565450
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CID 124784535
(1R,4S,5S,6S,9S,10R,11R,13R,18R)-6-(1-hydroxyethyl)-5-(3-hydroxypropyl)-4,6,10,13,16,16-hexamethyl-20-oxapentacyclo[9.7.2.01,10.04,9.013,18]icosan-19-one
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(3R,6aR,6aS,6bR,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol
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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-4b,6a,9,9,10b,12a-hexamethyl-2-prop-1-en-2-yl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-ol?
The IUPAC name of 1-(3-hydroxypropyl)-4b,6a,9,9,10b,12a-hexamethyl-2-prop-1-en-2-yl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-ol (CID 162864160) is 1-(3-hydroxypropyl)-4b,6a,9,9,10b,12a-hexamethyl-2-prop-1-en-2-yl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-ol.
What is the SMILES notation for 1-(3-hydroxypropyl)-4b,6a,9,9,10b,12a-hexamethyl-2-prop-1-en-2-yl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-ol?
The canonical SMILES for 1-(3-hydroxypropyl)-4b,6a,9,9,10b,12a-hexamethyl-2-prop-1-en-2-yl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-ol is C=C(C)C1(O)CCC2C(C)(CCC3(C)C4CC(C)(C)CCC4(C)CCC23C)C1CCCO.
What is the InChIKey of 1-(3-hydroxypropyl)-4b,6a,9,9,10b,12a-hexamethyl-2-prop-1-en-2-yl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-ol?
The InChIKey is MWXHPTNZHHMATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O2/c1-21(2)30(32)12-11-22-27(6,23(30)10-9-19-31)16-18-29(8)24-20-25(3,4)13-14-26(24,5)15-17-28(22,29)7/h22-24,31-32H,1,9-20H2,2-8H3.
What are the key properties of 1-(3-hydroxypropyl)-4b,6a,9,9,10b,12a-hexamethyl-2-prop-1-en-2-yl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-ol?
1-(3-hydroxypropyl)-4b,6a,9,9,10b,12a-hexamethyl-2-prop-1-en-2-yl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-ol has a molecular weight of 444.74 g/mol, XLogP of 7.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-4b,6a,9,9,10b,12a-hexamethyl-2-prop-1-en-2-yl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-ol is sourced from PubChem (CID 162864160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).