(8R,9S,10R,13S,14S)-3-(4-iodoquinolin-2-yl)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one

C28H30INO — CID 100943065

IUPAC(8R,9S,10R,13S,14S)-3-(4-iodoquinolin-2-yl)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC(c3cc(I)c4ccccc4n3)=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C28H30INO/c1-27-13-11-17(25-16-23(29)20-5-3-4-6-24(20)30-25)15-18(27)7-8-19-21-9-10-26(31)28(21,2)14-12-22(19)27/h3-7,15-16,19,21-22H,8-14H2,1-2H3/t19-,21-,22-,27-,28-/m0/s1
InChIKeyMNWUACVQMXVNSE-ZILLOEQUSA-N
MW523.46 g/mol
LogP7.36
Rot. Bonds1

About (8R,9S,10R,13S,14S)-3-(4-iodoquinolin-2-yl)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one

(8R,9S,10R,13S,14S)-3-(4-iodoquinolin-2-yl)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (PubChem CID 100943065) has the molecular formula C28H30INO and a molecular weight of 523.46 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-3-(4-iodoquinolin-2-yl)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-3-(4-iodoquinolin-2-yl)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
PubChem CID100943065
Molecular FormulaC28H30INO
Molecular Weight523.46 g/mol
Exact Mass523.14
IUPAC Name(8R,9S,10R,13S,14S)-3-(4-iodoquinolin-2-yl)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC(c3cc(I)c4ccccc4n3)=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C28H30INO/c1-27-13-11-17(25-16-23(29)20-5-3-4-6-24(20)30-25)15-18(27)7-8-19-21-9-10-26(31)28(21,2)14-12-22(19)27/h3-7,15-16,19,21-22H,8-14H2,1-2H3/t19-,21-,22-,27-,28-/m0/s1
InChIKeyMNWUACVQMXVNSE-ZILLOEQUSA-N
XLogP7.36
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.46
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S)-3-(4-iodoquinolin-2-yl)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(10R,13S)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 11076511
(8R,9S,10R,13S,14S)-10,13-dimethyl-3-[2-(3-methylphenyl)-1H-indole-3-carbonyl]-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 10864061
(3aS,3bR,9aR,9bS,11aS)-6,9a,11a-trimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1,7-dione
CID 10063447
(8R,9S,10R,13S,14S)-3-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 90674699
(10R,13S)-3-iodo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 89214920
(6R,8R,9S,13S,14S)-6,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 13058339
(1S,2R,13R,14S,18S)-2,18-dimethyl-7-pyridin-2-yl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one
CID 156597721
(1S,2R,13R,14S,18S)-2,18-dimethyl-7-(N-methylanilino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one
CID 162470430
13-ethyl-3-methoxy-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 123882129
(2E)-2-benzylidene-10,13-dimethyl-1,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 11653674
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;triphenylstannane
CID 173369223
(8S,9S,10R,11S,13S,14S)-11-hydroxy-3,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 129389425

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-3-(4-iodoquinolin-2-yl)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,10R,13S,14S)-3-(4-iodoquinolin-2-yl)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (CID 100943065) is (8R,9S,10R,13S,14S)-3-(4-iodoquinolin-2-yl)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,10R,13S,14S)-3-(4-iodoquinolin-2-yl)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,10R,13S,14S)-3-(4-iodoquinolin-2-yl)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is C[C@]12CCC(c3cc(I)c4ccccc4n3)=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-3-(4-iodoquinolin-2-yl)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is MNWUACVQMXVNSE-ZILLOEQUSA-N. The full InChI is InChI=1S/C28H30INO/c1-27-13-11-17(25-16-23(29)20-5-3-4-6-24(20)30-25)15-18(27)7-8-19-21-9-10-26(31)28(21,2)14-12-22(19)27/h3-7,15-16,19,21-22H,8-14H2,1-2H3/t19-,21-,22-,27-,28-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-3-(4-iodoquinolin-2-yl)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
(8R,9S,10R,13S,14S)-3-(4-iodoquinolin-2-yl)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 523.46 g/mol, XLogP of 7.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-3-(4-iodoquinolin-2-yl)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 100943065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).