(9S,10S,13R,14R,17R)-17-[(E,4R)-4,5-dimethylhex-2-enyl]-9-iodo-10,13,14-trimethyl-2,3,4,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene

C28H43I — CID 170954582

IUPAC(9S,10S,13R,14R,17R)-17-[(E,4R)-4,5-dimethylhex-2-enyl]-9-iodo-10,13,14-trimethyl-2,3,4,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene
SMILESCC(C)[C@@H](C)/C=C/C[C@H]1CC[C@@]2(C)C3=CC=C4CCCC[C@]4(C)[C@@]3(I)CC[C@]12C
InChIInChI=1S/C28H43I/c1-20(2)21(3)10-9-12-23-15-17-27(6)24-14-13-22-11-7-8-16-26(22,5)28(24,29)19-18-25(23,27)4/h9-10,13-14,20-21,23H,7-8,11-12,15-19H2,1-6H3/b10-9+/t21-,23-,25+,26-,27-,28+/m0/s1
InChIKeyVNYILCJIXGFOHR-OPIIKLPHSA-N
MW506.56 g/mol
LogP9.06
Rot. Bonds4

About (9S,10S,13R,14R,17R)-17-[(E,4R)-4,5-dimethylhex-2-enyl]-9-iodo-10,13,14-trimethyl-2,3,4,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene

(9S,10S,13R,14R,17R)-17-[(E,4R)-4,5-dimethylhex-2-enyl]-9-iodo-10,13,14-trimethyl-2,3,4,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 170954582) has the molecular formula C28H43I and a molecular weight of 506.56 g/mol. Its IUPAC name is (9S,10S,13R,14R,17R)-17-[(E,4R)-4,5-dimethylhex-2-enyl]-9-iodo-10,13,14-trimethyl-2,3,4,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(9S,10S,13R,14R,17R)-17-[(E,4R)-4,5-dimethylhex-2-enyl]-9-iodo-10,13,14-trimethyl-2,3,4,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene
PubChem CID170954582
Molecular FormulaC28H43I
Molecular Weight506.56 g/mol
Exact Mass506.24
IUPAC Name(9S,10S,13R,14R,17R)-17-[(E,4R)-4,5-dimethylhex-2-enyl]-9-iodo-10,13,14-trimethyl-2,3,4,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene
SMILESCC(C)[C@@H](C)/C=C/C[C@H]1CC[C@@]2(C)C3=CC=C4CCCC[C@]4(C)[C@@]3(I)CC[C@]12C
InChIInChI=1S/C28H43I/c1-20(2)21(3)10-9-12-23-15-17-27(6)24-14-13-22-11-7-8-16-26(22,5)28(24,29)19-18-25(23,27)4/h9-10,13-14,20-21,23H,7-8,11-12,15-19H2,1-6H3/b10-9+/t21-,23-,25+,26-,27-,28+/m0/s1
InChIKeyVNYILCJIXGFOHR-OPIIKLPHSA-N
XLogP9.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (9S,10S,13R,14R,17R)-17-[(E,4R)-4,5-dimethylhex-2-enyl]-9-iodo-10,13,14-trimethyl-2,3,4,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S,10S,13R,14R,17R)-17-[(E,4R)-4,5-dimethylhex-2-enyl]-9-iodo-10,13,14-trimethyl-2,3,4,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (9S,10S,13R,14R,17R)-17-[(E,4R)-4,5-dimethylhex-2-enyl]-9-iodo-10,13,14-trimethyl-2,3,4,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene (CID 170954582) is (9S,10S,13R,14R,17R)-17-[(E,4R)-4,5-dimethylhex-2-enyl]-9-iodo-10,13,14-trimethyl-2,3,4,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (9S,10S,13R,14R,17R)-17-[(E,4R)-4,5-dimethylhex-2-enyl]-9-iodo-10,13,14-trimethyl-2,3,4,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (9S,10S,13R,14R,17R)-17-[(E,4R)-4,5-dimethylhex-2-enyl]-9-iodo-10,13,14-trimethyl-2,3,4,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene is CC(C)[C@@H](C)/C=C/C[C@H]1CC[C@@]2(C)C3=CC=C4CCCC[C@]4(C)[C@@]3(I)CC[C@]12C.
What is the InChIKey of (9S,10S,13R,14R,17R)-17-[(E,4R)-4,5-dimethylhex-2-enyl]-9-iodo-10,13,14-trimethyl-2,3,4,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is VNYILCJIXGFOHR-OPIIKLPHSA-N. The full InChI is InChI=1S/C28H43I/c1-20(2)21(3)10-9-12-23-15-17-27(6)24-14-13-22-11-7-8-16-26(22,5)28(24,29)19-18-25(23,27)4/h9-10,13-14,20-21,23H,7-8,11-12,15-19H2,1-6H3/b10-9+/t21-,23-,25+,26-,27-,28+/m0/s1.
What are the key properties of (9S,10S,13R,14R,17R)-17-[(E,4R)-4,5-dimethylhex-2-enyl]-9-iodo-10,13,14-trimethyl-2,3,4,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene?
(9S,10S,13R,14R,17R)-17-[(E,4R)-4,5-dimethylhex-2-enyl]-9-iodo-10,13,14-trimethyl-2,3,4,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 506.56 g/mol, XLogP of 9.06, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10S,13R,14R,17R)-17-[(E,4R)-4,5-dimethylhex-2-enyl]-9-iodo-10,13,14-trimethyl-2,3,4,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 170954582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).