(10S,13S,17R)-17-but-1-en-2-yl-16-iodo-10,13-dimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

C24H33I — CID 68653304

IUPAC(10S,13S,17R)-17-but-1-en-2-yl-16-iodo-10,13-dimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESC=C1C=C2CCC3C(=CC[C@@]4(C)C3CC(I)[C@@H]4C(=C)CC)[C@@]2(C)CC1
InChIInChI=1S/C24H33I/c1-6-16(3)22-21(25)14-20-18-8-7-17-13-15(2)9-11-23(17,4)19(18)10-12-24(20,22)5/h10,13,18,20-22H,2-3,6-9,11-12,14H2,1,4-5H3/t18?,20?,21?,22-,23-,24-/m0/s1
InChIKeyNEJKQCIBVKIGGE-PECDUULBSA-N
MW448.43 g/mol
LogP7.42
Rot. Bonds2

About (10S,13S,17R)-17-but-1-en-2-yl-16-iodo-10,13-dimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

(10S,13S,17R)-17-but-1-en-2-yl-16-iodo-10,13-dimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 68653304) has the molecular formula C24H33I and a molecular weight of 448.43 g/mol. Its IUPAC name is (10S,13S,17R)-17-but-1-en-2-yl-16-iodo-10,13-dimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(10S,13S,17R)-17-but-1-en-2-yl-16-iodo-10,13-dimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
PubChem CID68653304
Molecular FormulaC24H33I
Molecular Weight448.43 g/mol
Exact Mass448.16
IUPAC Name(10S,13S,17R)-17-but-1-en-2-yl-16-iodo-10,13-dimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESC=C1C=C2CCC3C(=CC[C@@]4(C)C3CC(I)[C@@H]4C(=C)CC)[C@@]2(C)CC1
InChIInChI=1S/C24H33I/c1-6-16(3)22-21(25)14-20-18-8-7-17-13-15(2)9-11-23(17,4)19(18)10-12-24(20,22)5/h10,13,18,20-22H,2-3,6-9,11-12,14H2,1,4-5H3/t18?,20?,21?,22-,23-,24-/m0/s1
InChIKeyNEJKQCIBVKIGGE-PECDUULBSA-N
XLogP7.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.43
LogP ≤ 57.42
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'}

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Frequently Asked Questions

What is the IUPAC name of (10S,13S,17R)-17-but-1-en-2-yl-16-iodo-10,13-dimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of (10S,13S,17R)-17-but-1-en-2-yl-16-iodo-10,13-dimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 68653304) is (10S,13S,17R)-17-but-1-en-2-yl-16-iodo-10,13-dimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (10S,13S,17R)-17-but-1-en-2-yl-16-iodo-10,13-dimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (10S,13S,17R)-17-but-1-en-2-yl-16-iodo-10,13-dimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is C=C1C=C2CCC3C(=CC[C@@]4(C)C3CC(I)[C@@H]4C(=C)CC)[C@@]2(C)CC1.
What is the InChIKey of (10S,13S,17R)-17-but-1-en-2-yl-16-iodo-10,13-dimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The InChIKey is NEJKQCIBVKIGGE-PECDUULBSA-N. The full InChI is InChI=1S/C24H33I/c1-6-16(3)22-21(25)14-20-18-8-7-17-13-15(2)9-11-23(17,4)19(18)10-12-24(20,22)5/h10,13,18,20-22H,2-3,6-9,11-12,14H2,1,4-5H3/t18?,20?,21?,22-,23-,24-/m0/s1.
What are the key properties of (10S,13S,17R)-17-but-1-en-2-yl-16-iodo-10,13-dimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
(10S,13S,17R)-17-but-1-en-2-yl-16-iodo-10,13-dimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 448.43 g/mol, XLogP of 7.42, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S,17R)-17-but-1-en-2-yl-16-iodo-10,13-dimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 68653304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).