[(13S)-4-[(13S)-3,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-4-yl]-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl]phosphane

C37H41P — CID 59110904

IUPAC[(13S)-4-[(13S)-3,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-4-yl]-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl]phosphane
SMILESCc1ccc2c3c(ccc2c1-c1c(P)ccc2c4c(ccc12)C1CCC[C@@]1(C)CC4)C1CCC[C@@]1(C)CC3
InChIInChI=1S/C37H41P/c1-22-8-9-23-25-16-20-36(2)18-4-6-31(36)27(25)10-12-29(23)34(22)35-30-13-11-28-26(24(30)14-15-33(35)38)17-21-37(3)19-5-7-32(28)37/h8-15,31-32H,4-7,16-21,38H2,1-3H3/t31?,32?,36-,37-/m0/s1
InChIKeyXHWHAWDTDXCFLN-VFSHFCHDSA-N
MW516.71 g/mol
LogP9.91
Rot. Bonds1

About [(13S)-4-[(13S)-3,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-4-yl]-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl]phosphane

[(13S)-4-[(13S)-3,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-4-yl]-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl]phosphane (PubChem CID 59110904) has the molecular formula C37H41P and a molecular weight of 516.71 g/mol. Its IUPAC name is [(13S)-4-[(13S)-3,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-4-yl]-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl]phosphane.

Molecular Properties

Compound Name[(13S)-4-[(13S)-3,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-4-yl]-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl]phosphane
PubChem CID59110904
Molecular FormulaC37H41P
Molecular Weight516.71 g/mol
Exact Mass516.29
IUPAC Name[(13S)-4-[(13S)-3,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-4-yl]-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl]phosphane
SMILESCc1ccc2c3c(ccc2c1-c1c(P)ccc2c4c(ccc12)C1CCC[C@@]1(C)CC4)C1CCC[C@@]1(C)CC3
InChIInChI=1S/C37H41P/c1-22-8-9-23-25-16-20-36(2)18-4-6-31(36)27(25)10-12-29(23)34(22)35-30-13-11-28-26(24(30)14-15-33(35)38)17-21-37(3)19-5-7-32(28)37/h8-15,31-32H,4-7,16-21,38H2,1-3H3/t31?,32?,36-,37-/m0/s1
InChIKeyXHWHAWDTDXCFLN-VFSHFCHDSA-N
XLogP9.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.71
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(13S)-4-[(13S)-3,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-4-yl]-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl]phosphane?
The IUPAC name of [(13S)-4-[(13S)-3,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-4-yl]-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl]phosphane (CID 59110904) is [(13S)-4-[(13S)-3,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-4-yl]-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl]phosphane.
What is the SMILES notation for [(13S)-4-[(13S)-3,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-4-yl]-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl]phosphane?
The canonical SMILES for [(13S)-4-[(13S)-3,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-4-yl]-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl]phosphane is Cc1ccc2c3c(ccc2c1-c1c(P)ccc2c4c(ccc12)C1CCC[C@@]1(C)CC4)C1CCC[C@@]1(C)CC3.
What is the InChIKey of [(13S)-4-[(13S)-3,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-4-yl]-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl]phosphane?
The InChIKey is XHWHAWDTDXCFLN-VFSHFCHDSA-N. The full InChI is InChI=1S/C37H41P/c1-22-8-9-23-25-16-20-36(2)18-4-6-31(36)27(25)10-12-29(23)34(22)35-30-13-11-28-26(24(30)14-15-33(35)38)17-21-37(3)19-5-7-32(28)37/h8-15,31-32H,4-7,16-21,38H2,1-3H3/t31?,32?,36-,37-/m0/s1.
What are the key properties of [(13S)-4-[(13S)-3,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-4-yl]-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl]phosphane?
[(13S)-4-[(13S)-3,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-4-yl]-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl]phosphane has a molecular weight of 516.71 g/mol, XLogP of 9.91, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S)-4-[(13S)-3,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-4-yl]-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl]phosphane is sourced from PubChem (CID 59110904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).