(1R,3aR,5aR,5bR,7aR,8R,9S,11aR,11bR,13aS,13bS)-8-(hydroxymethyl)-3a,5a,5b,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

C30H50O2 — CID 163072422

About (1R,3aR,5aR,5bR,7aR,8R,9S,11aR,11bR,13aS,13bS)-8-(hydroxymethyl)-3a,5a,5b,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

(1R,3aR,5aR,5bR,7aR,8R,9S,11aR,11bR,13aS,13bS)-8-(hydroxymethyl)-3a,5a,5b,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 (PubChem CID 163072422) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is (1R,3aR,5aR,5bR,7aR,8R,9S,11aR,11bR,13aS,13bS)-8-(hydroxymethyl)-3a,5a,5b,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.

Molecular Properties

• Compound Name: (1R,3aR,5aR,5bR,7aR,8R,9S,11aR,11bR,13aS,13bS)-8-(hydroxymethyl)-3a,5a,5b,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
• PubChem CID: 163072422
• Molecular Formula: C30H50O2
• Molecular Weight: 442.73 g/mol
• Exact Mass: 442.38
• IUPAC Name: (1R,3aR,5aR,5bR,7aR,8R,9S,11aR,11bR,13aS,13bS)-8-(hydroxymethyl)-3a,5a,5b,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
• SMILES: C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
• InChI: InChI=1S/C30H50O2/c1-19(2)20-10-13-26(3)16-17-29(6)21(25(20)26)8-9-23-27(4)14-12-24(32)28(5,18-31)22(27)11-15-30(23,29)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21-,22+,23+,24-,25-,26+,27-,28-,29+,30+/m0/s1
• InChIKey: RFCPTXGFYWKJJB-PXURMPTDSA-N
• XLogP: 7.00
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.73
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5aR,5bR,7aR,8R,9S,11aR,11bR,13aS,13bS)-8-(hydroxymethyl)-3a,5a,5b,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?

The IUPAC name of (1R,3aR,5aR,5bR,7aR,8R,9S,11aR,11bR,13aS,13bS)-8-(hydroxymethyl)-3a,5a,5b,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 163072422) is (1R,3aR,5aR,5bR,7aR,8R,9S,11aR,11bR,13aS,13bS)-8-(hydroxymethyl)-3a,5a,5b,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.

What is the SMILES notation for (1R,3aR,5aR,5bR,7aR,8R,9S,11aR,11bR,13aS,13bS)-8-(hydroxymethyl)-3a,5a,5b,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?

The canonical SMILES for (1R,3aR,5aR,5bR,7aR,8R,9S,11aR,11bR,13aS,13bS)-8-(hydroxymethyl)-3a,5a,5b,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 is C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12.

What is the InChIKey of (1R,3aR,5aR,5bR,7aR,8R,9S,11aR,11bR,13aS,13bS)-8-(hydroxymethyl)-3a,5a,5b,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?

The InChIKey is RFCPTXGFYWKJJB-PXURMPTDSA-N. The full InChI is InChI=1S/C30H50O2/c1-19(2)20-10-13-26(3)16-17-29(6)21(25(20)26)8-9-23-27(4)14-12-24(32)28(5,18-31)22(27)11-15-30(23,29)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21-,22+,23+,24-,25-,26+,27-,28-,29+,30+/m0/s1.

What are the key properties of (1R,3aR,5aR,5bR,7aR,8R,9S,11aR,11bR,13aS,13bS)-8-(hydroxymethyl)-3a,5a,5b,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?

(1R,3aR,5aR,5bR,7aR,8R,9S,11aR,11bR,13aS,13bS)-8-(hydroxymethyl)-3a,5a,5b,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 has a molecular weight of 442.73 g/mol, XLogP of 7.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,5aR,5bR,7aR,8R,9S,11aR,11bR,13aS,13bS)-8-(hydroxymethyl)-3a,5a,5b,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 is sourced from PubChem (CID 163072422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).