(1R,3aR,5aR,5bR,9S,11aS)-3a,5a,5b,8,8,9,11a-heptamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;(1R,4R,5R,10S,13S,19R)-4,5,9,9,10,13,20,20-octamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane

C62H104O — CID 159812267

About (1R,3aR,5aR,5bR,9S,11aS)-3a,5a,5b,8,8,9,11a-heptamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;(1R,4R,5R,10S,13S,19R)-4,5,9,9,10,13,20,20-octamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane

(1R,3aR,5aR,5bR,9S,11aS)-3a,5a,5b,8,8,9,11a-heptamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;(1R,4R,5R,10S,13S,19R)-4,5,9,9,10,13,20,20-octamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane (PubChem CID 159812267) has the molecular formula C62H104O and a molecular weight of 865.51 g/mol. Its IUPAC name is (1R,3aR,5aR,5bR,9S,11aS)-3a,5a,5b,8,8,9,11a-heptamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;(1R,4R,5R,10S,13S,19R)-4,5,9,9,10,13,20,20-octamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane.

Molecular Properties

• Compound Name: (1R,3aR,5aR,5bR,9S,11aS)-3a,5a,5b,8,8,9,11a-heptamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;(1R,4R,5R,10S,13S,19R)-4,5,9,9,10,13,20,20-octamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane
• PubChem CID: 159812267
• Molecular Formula: C62H104O
• Molecular Weight: 865.51 g/mol
• Exact Mass: 864.81
• IUPAC Name: (1R,3aR,5aR,5bR,9S,11aS)-3a,5a,5b,8,8,9,11a-heptamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;(1R,4R,5R,10S,13S,19R)-4,5,9,9,10,13,20,20-octamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane
• SMILES: C=C(C)C1CC[C@]2(C)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](C)C(C)(C)C5CC[C@]43C)C12.C[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CCC2C4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]23C)C1(C)C
• InChI: InChI=1S/C31H52O.C31H52/c1-20-11-13-28(6)22(27(20,4)5)12-14-30(8)23(28)10-9-21-24-25-26(2,3)15-17-31(24,19-32-25)18-16-29(21,30)7;1-20(2)22-13-15-28(6)18-19-30(8)23(26(22)28)10-11-25-29(7)16-12-21(3)27(4,5)24(29)14-17-31(25,30)9/h20-25H,9-19H2,1-8H3;21-26H,1,10-19H2,2-9H3/t20-,21?,22?,23?,24?,25+,28-,29+,30+,31+;21-,22?,23?,24?,25?,26?,28+,29-,30+,31+/m00/s1
• InChIKey: NLEGHLJDCAWLMP-ZDEHXJQPSA-N
• XLogP: 17.81
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.51
LogP ≤ 5	17.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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,9S,11aS)-3a,5a,5b,8,8,9,11a-heptamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;(1R,4R,5R,10S,13S,19R)-4,5,9,9,10,13,20,20-octamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane?

The IUPAC name of (1R,3aR,5aR,5bR,9S,11aS)-3a,5a,5b,8,8,9,11a-heptamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;(1R,4R,5R,10S,13S,19R)-4,5,9,9,10,13,20,20-octamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane (CID 159812267) is (1R,3aR,5aR,5bR,9S,11aS)-3a,5a,5b,8,8,9,11a-heptamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;(1R,4R,5R,10S,13S,19R)-4,5,9,9,10,13,20,20-octamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane.

What is the SMILES notation for (1R,3aR,5aR,5bR,9S,11aS)-3a,5a,5b,8,8,9,11a-heptamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;(1R,4R,5R,10S,13S,19R)-4,5,9,9,10,13,20,20-octamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane?

The canonical SMILES for (1R,3aR,5aR,5bR,9S,11aS)-3a,5a,5b,8,8,9,11a-heptamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;(1R,4R,5R,10S,13S,19R)-4,5,9,9,10,13,20,20-octamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane is C=C(C)C1CC[C@]2(C)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](C)C(C)(C)C5CC[C@]43C)C12.C[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CCC2C4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]23C)C1(C)C.

What is the InChIKey of (1R,3aR,5aR,5bR,9S,11aS)-3a,5a,5b,8,8,9,11a-heptamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;(1R,4R,5R,10S,13S,19R)-4,5,9,9,10,13,20,20-octamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane?

The InChIKey is NLEGHLJDCAWLMP-ZDEHXJQPSA-N. The full InChI is InChI=1S/C31H52O.C31H52/c1-20-11-13-28(6)22(27(20,4)5)12-14-30(8)23(28)10-9-21-24-25-26(2,3)15-17-31(24,19-32-25)18-16-29(21,30)7;1-20(2)22-13-15-28(6)18-19-30(8)23(26(22)28)10-11-25-29(7)16-12-21(3)27(4,5)24(29)14-17-31(25,30)9/h20-25H,9-19H2,1-8H3;21-26H,1,10-19H2,2-9H3/t20-,21?,22?,23?,24?,25+,28-,29+,30+,31+;21-,22?,23?,24?,25?,26?,28+,29-,30+,31+/m00/s1.

What are the key properties of (1R,3aR,5aR,5bR,9S,11aS)-3a,5a,5b,8,8,9,11a-heptamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;(1R,4R,5R,10S,13S,19R)-4,5,9,9,10,13,20,20-octamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane?

(1R,3aR,5aR,5bR,9S,11aS)-3a,5a,5b,8,8,9,11a-heptamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;(1R,4R,5R,10S,13S,19R)-4,5,9,9,10,13,20,20-octamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane has a molecular weight of 865.51 g/mol, XLogP of 17.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,5aR,5bR,9S,11aS)-3a,5a,5b,8,8,9,11a-heptamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene;(1R,4R,5R,10S,13S,19R)-4,5,9,9,10,13,20,20-octamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane is sourced from PubChem (CID 159812267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).