[(5aR,5bR,11aR)-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-yl] carboniodidate

C31H49IO3 — CID 142076122

About [(5aR,5bR,11aR)-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-yl] carboniodidate

[(5aR,5bR,11aR)-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-yl] carboniodidate (PubChem CID 142076122) has the molecular formula C31H49IO3 and a molecular weight of 596.63 g/mol. Its IUPAC name is [(5aR,5bR,11aR)-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-yl] carboniodidate.

Molecular Properties

• Compound Name: [(5aR,5bR,11aR)-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-yl] carboniodidate
• PubChem CID: 142076122
• Molecular Formula: C31H49IO3
• Molecular Weight: 596.63 g/mol
• Exact Mass: 596.27
• IUPAC Name: [(5aR,5bR,11aR)-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-yl] carboniodidate
• SMILES: C=C(C)C1CCC2(CO)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(OC(=O)I)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C31H49IO3/c1-19(2)20-10-15-31(18-33)17-16-29(6)21(25(20)31)8-9-23-28(5)13-12-24(35-26(32)34)27(3,4)22(28)11-14-30(23,29)7/h20-25,33H,1,8-18H2,2-7H3/t20?,21?,22?,23?,24?,25?,28-,29+,30+,31?/m0/s1
• InChIKey: ICEGILUTUIHZCW-RUVHSFMKSA-N
• XLogP: 8.58
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.63
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5aR,5bR,11aR)-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-yl] carboniodidate?

The IUPAC name of [(5aR,5bR,11aR)-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-yl] carboniodidate (CID 142076122) is [(5aR,5bR,11aR)-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-yl] carboniodidate.

What is the SMILES notation for [(5aR,5bR,11aR)-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-yl] carboniodidate?

The canonical SMILES for [(5aR,5bR,11aR)-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-yl] carboniodidate is C=C(C)C1CCC2(CO)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(OC(=O)I)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of [(5aR,5bR,11aR)-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-yl] carboniodidate?

The InChIKey is ICEGILUTUIHZCW-RUVHSFMKSA-N. The full InChI is InChI=1S/C31H49IO3/c1-19(2)20-10-15-31(18-33)17-16-29(6)21(25(20)31)8-9-23-28(5)13-12-24(35-26(32)34)27(3,4)22(28)11-14-30(23,29)7/h20-25,33H,1,8-18H2,2-7H3/t20?,21?,22?,23?,24?,25?,28-,29+,30+,31?/m0/s1.

What are the key properties of [(5aR,5bR,11aR)-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-yl] carboniodidate?

[(5aR,5bR,11aR)-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-yl] carboniodidate has a molecular weight of 596.63 g/mol, XLogP of 8.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(5aR,5bR,11aR)-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-yl] carboniodidate is sourced from PubChem (CID 142076122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).