(8R,9S,10S,13S,14S,17R)-16-[2,5-bis(chloromethyl)-4-[[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]phenoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C62H100Cl2O2 — CID 154116599

About (8R,9S,10S,13S,14S,17R)-16-[2,5-bis(chloromethyl)-4-[[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]phenoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

(8R,9S,10S,13S,14S,17R)-16-[2,5-bis(chloromethyl)-4-[[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]phenoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 154116599) has the molecular formula C62H100Cl2O2 and a molecular weight of 948.39 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S,17R)-16-[2,5-bis(chloromethyl)-4-[[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]phenoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (8R,9S,10S,13S,14S,17R)-16-[2,5-bis(chloromethyl)-4-[[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]phenoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 154116599
• Molecular Formula: C62H100Cl2O2
• Molecular Weight: 948.39 g/mol
• Exact Mass: 946.71
• IUPAC Name: (8R,9S,10S,13S,14S,17R)-16-[2,5-bis(chloromethyl)-4-[[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]phenoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CC(C)CCC[C@@H](C)[C@H]1C(Oc2cc(CCl)c(OC3C[C@H]4[C@@H]5CCC6CCCC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@H](C)CCCC(C)C)cc2CCl)C[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C62H100Cl2O2/c1-39(2)17-15-19-41(5)57-55(35-51-47-25-23-45-21-11-13-29-59(45,7)49(47)27-31-61(51,57)9)65-53-33-44(38-64)54(34-43(53)37-63)66-56-36-52-48-26-24-46-22-12-14-30-60(46,8)50(48)28-32-62(52,10)58(56)42(6)20-16-18-40(3)4/h33-34,39-42,45-52,55-58H,11-32,35-38H2,1-10H3/t41-,42-,45?,46?,47-,48-,49+,50+,51+,52+,55?,56?,57+,58+,59+,60+,61+,62+/m1/s1
• InChIKey: VAJDQMMAQIBXFR-PXAWCMGHSA-N
• XLogP: 18.90
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.39
LogP ≤ 5	18.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S,17R)-16-[2,5-bis(chloromethyl)-4-[[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]phenoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of (8R,9S,10S,13S,14S,17R)-16-[2,5-bis(chloromethyl)-4-[[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]phenoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 154116599) is (8R,9S,10S,13S,14S,17R)-16-[2,5-bis(chloromethyl)-4-[[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]phenoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for (8R,9S,10S,13S,14S,17R)-16-[2,5-bis(chloromethyl)-4-[[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]phenoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for (8R,9S,10S,13S,14S,17R)-16-[2,5-bis(chloromethyl)-4-[[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]phenoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is CC(C)CCC[C@@H](C)[C@H]1C(Oc2cc(CCl)c(OC3C[C@H]4[C@@H]5CCC6CCCC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@H](C)CCCC(C)C)cc2CCl)C[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (8R,9S,10S,13S,14S,17R)-16-[2,5-bis(chloromethyl)-4-[[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]phenoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is VAJDQMMAQIBXFR-PXAWCMGHSA-N. The full InChI is InChI=1S/C62H100Cl2O2/c1-39(2)17-15-19-41(5)57-55(35-51-47-25-23-45-21-11-13-29-59(45,7)49(47)27-31-61(51,57)9)65-53-33-44(38-64)54(34-43(53)37-63)66-56-36-52-48-26-24-46-22-12-14-30-60(46,8)50(48)28-32-62(52,10)58(56)42(6)20-16-18-40(3)4/h33-34,39-42,45-52,55-58H,11-32,35-38H2,1-10H3/t41-,42-,45?,46?,47-,48-,49+,50+,51+,52+,55?,56?,57+,58+,59+,60+,61+,62+/m1/s1.

What are the key properties of (8R,9S,10S,13S,14S,17R)-16-[2,5-bis(chloromethyl)-4-[[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]phenoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

(8R,9S,10S,13S,14S,17R)-16-[2,5-bis(chloromethyl)-4-[[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]phenoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 948.39 g/mol, XLogP of 18.90, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,10S,13S,14S,17R)-16-[2,5-bis(chloromethyl)-4-[[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]phenoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 154116599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).