[(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate

C24H34O3 — CID 169440017

IUPAC[(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate
SMILESCCCCC(=O)O[C@H]1CCC2C3CCc4cc(OC)ccc4C3CC[C@@]21C
InChIInChI=1S/C24H34O3/c1-4-5-6-23(25)27-22-12-11-21-20-9-7-16-15-17(26-3)8-10-18(16)19(20)13-14-24(21,22)2/h8,10,15,19-22H,4-7,9,11-14H2,1-3H3/t19?,20?,21?,22-,24-/m0/s1
InChIKeyJUFSCZWQPRYRQG-BNDFGDQLSA-N
MW370.53 g/mol
LogP5.65
Rot. Bonds5

About [(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate

[(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate (PubChem CID 169440017) has the molecular formula C24H34O3 and a molecular weight of 370.53 g/mol. Its IUPAC name is [(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate.

Molecular Properties

Compound Name[(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate
PubChem CID169440017
Molecular FormulaC24H34O3
Molecular Weight370.53 g/mol
Exact Mass370.25
IUPAC Name[(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate
SMILESCCCCC(=O)O[C@H]1CCC2C3CCc4cc(OC)ccc4C3CC[C@@]21C
InChIInChI=1S/C24H34O3/c1-4-5-6-23(25)27-22-12-11-21-20-9-7-16-15-17(26-3)8-10-18(16)19(20)13-14-24(21,22)2/h8,10,15,19-22H,4-7,9,11-14H2,1-3H3/t19?,20?,21?,22-,24-/m0/s1
InChIKeyJUFSCZWQPRYRQG-BNDFGDQLSA-N
XLogP5.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(8S,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 7060996
[(8S,9R,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] octadecanoate
CID 163007926
[(8S,9S,13S,14S,17R)-3-[(4-fluorophenyl)methoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 51709129
4-[[(8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 124868010
[(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-sulfanylbutanoate
CID 101366921
[(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxyphosphane
CID 144809032
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
(13-methyl-6-oxo-3-pentanoyloxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl) pentanoate
CID 167996275
[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] undec-3-enoate
CID 154095482
1-O-(4-amino-2-carbamoyl-3-hydroxyphenyl) 8-O-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4,5-dihydroxyoctanedioate
CID 59801755
[(8R,9S,13S,14S)-13-methyl-17-undecanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 11-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]undecanoate
CID 151622472

Frequently Asked Questions

What is the IUPAC name of [(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate?
The IUPAC name of [(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate (CID 169440017) is [(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate.
What is the SMILES notation for [(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate?
The canonical SMILES for [(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate is CCCCC(=O)O[C@H]1CCC2C3CCc4cc(OC)ccc4C3CC[C@@]21C.
What is the InChIKey of [(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate?
The InChIKey is JUFSCZWQPRYRQG-BNDFGDQLSA-N. The full InChI is InChI=1S/C24H34O3/c1-4-5-6-23(25)27-22-12-11-21-20-9-7-16-15-17(26-3)8-10-18(16)19(20)13-14-24(21,22)2/h8,10,15,19-22H,4-7,9,11-14H2,1-3H3/t19?,20?,21?,22-,24-/m0/s1.
What are the key properties of [(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate?
[(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate has a molecular weight of 370.53 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate is sourced from PubChem (CID 169440017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).