3a,8-bis(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

C30H50O4 — CID 75095685

IUPAC3a,8-bis(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
SMILESC=C(CO)C1CCC2(CO)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C12
InChIInChI=1S/C30H50O4/c1-19(16-31)20-8-13-30(18-33)15-14-28(4)21(25(20)30)6-7-23-26(2)11-10-24(34)27(3,17-32)22(26)9-12-29(23,28)5/h20-25,31-34H,1,6-18H2,2-5H3
InChIKeyCVLQOOCCOYPXIF-UHFFFAOYSA-N
MW474.73 g/mol
LogP4.94
Rot. Bonds4

About 3a,8-bis(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

3a,8-bis(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol (PubChem CID 75095685) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is 3a,8-bis(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol.

Molecular Properties

Compound Name3a,8-bis(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
PubChem CID75095685
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Name3a,8-bis(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
SMILESC=C(CO)C1CCC2(CO)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C12
InChIInChI=1S/C30H50O4/c1-19(16-31)20-8-13-30(18-33)15-14-28(4)21(25(20)30)6-7-23-26(2)11-10-24(34)27(3,17-32)22(26)9-12-29(23,28)5/h20-25,31-34H,1,6-18H2,2-5H3
InChIKeyCVLQOOCCOYPXIF-UHFFFAOYSA-N
XLogP4.94
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.73
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3a,8-bis(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol with MolForge

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Related Compounds

(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-3a-(methoxymethyl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 67001940
(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bS)-9-hydroxy-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 59361338
1-[(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bS)-9-hydroxy-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethanone
CID 118066224
(1R,3aS,5aR,5bR,7aR,9S,11aR,13bS)-1-(3-aminoprop-1-en-2-yl)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 142590555
(1R,5aR,9S)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 89259356
(1R,3aS,5aR,5bR,7aR,9S,11bR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 163566762
(1S,3aS,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 162952654
(1R,3aR,5aS,5bR,7aS,9S,11aR,11bS,13aS,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 162952653
(1R,3aS,5aR,5bR,7aR,9R,11aR,11bS,13aR,13bS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 11875922
(1R,3aS,5aR,5bR,7aR,9S,11aS,11bS,13aS,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 162952662
(1-but-1-en-2-yl-8-ethyl-5a,5b,8,9,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl)methanol
CID 76812940
[9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
CID 90728245

Frequently Asked Questions

What is the IUPAC name of 3a,8-bis(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol?
The IUPAC name of 3a,8-bis(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol (CID 75095685) is 3a,8-bis(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol.
What is the SMILES notation for 3a,8-bis(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol?
The canonical SMILES for 3a,8-bis(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol is C=C(CO)C1CCC2(CO)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C12.
What is the InChIKey of 3a,8-bis(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol?
The InChIKey is CVLQOOCCOYPXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O4/c1-19(16-31)20-8-13-30(18-33)15-14-28(4)21(25(20)30)6-7-23-26(2)11-10-24(34)27(3,17-32)22(26)9-12-29(23,28)5/h20-25,31-34H,1,6-18H2,2-5H3.
What are the key properties of 3a,8-bis(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol?
3a,8-bis(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol has a molecular weight of 474.73 g/mol, XLogP of 4.94, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,8-bis(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol is sourced from PubChem (CID 75095685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).