2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-formyloxyacetic acid

C24H30O5 — CID 164781814

IUPAC2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-formyloxyacetic acid
SMILESC#C[C@@]1(C(OC=O)C(=O)O)CCC2C3C(C)CC4=CC(=O)CCC4C3CC[C@@]21C
InChIInChI=1S/C24H30O5/c1-4-24(21(22(27)28)29-13-25)10-8-19-20-14(2)11-15-12-16(26)5-6-17(15)18(20)7-9-23(19,24)3/h1,12-14,17-21H,5-11H2,2-3H3,(H,27,28)/t14?,17?,18?,19?,20?,21?,23-,24-/m0/s1
InChIKeyQPSHWUDLFHJDRS-NLGUPLNISA-N
MW398.50 g/mol
LogP3.62
Rot. Bonds4

About 2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-formyloxyacetic acid

2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-formyloxyacetic acid (PubChem CID 164781814) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is 2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-formyloxyacetic acid.

Molecular Properties

Compound Name2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-formyloxyacetic acid
PubChem CID164781814
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-formyloxyacetic acid
SMILESC#C[C@@]1(C(OC=O)C(=O)O)CCC2C3C(C)CC4=CC(=O)CCC4C3CC[C@@]21C
InChIInChI=1S/C24H30O5/c1-4-24(21(22(27)28)29-13-25)10-8-19-20-14(2)11-15-12-16(26)5-6-17(15)18(20)7-9-23(19,24)3/h1,12-14,17-21H,5-11H2,2-3H3,(H,27,28)/t14?,17?,18?,19?,20?,21?,23-,24-/m0/s1
InChIKeyQPSHWUDLFHJDRS-NLGUPLNISA-N
XLogP3.62
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-formyloxyacetic acid with MolForge

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Related Compounds

(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid;2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid;2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-formyloxyacetic acid;(7R,13S,17S)-17-ethynyl-17-(2-hydroxyethyl)-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 165045900
(7R,8S,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124918258
(Z)-3-[(7S,8R,9S,10R,13S,14S,17R)-17-hydroxy-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]prop-2-enoic acid
CID 66868309
(7R,8R,9S,10R,13S,14S,17S)-17-azido-17-hydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 164781690
[(7R,9S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22534
(7R,13S,17R)-17-hydroxy-17-[(Z)-2-iodoethenyl]-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carbonitrile
CID 10366543
(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-17-[(E)-2-iodoethenyl]-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carbonitrile
CID 11316899
(Z)-3-[(1R,2S,3S,5S,6S,7S,10S,11R,18R)-6-hydroxy-7,18-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid
CID 66844534
(4aR,4bS,6aS,7R,10aS,10bR,11R)-8-chloro-7-ethyl-7-hydroxy-6a,11-dimethyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one
CID 11682052
(6R,7S,8R,9S,13S,14S,17R)-17-ethynyl-6,17-dihydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 42613217
3-[(1R,2S,3R,5R,6S,7S,10S,11R,18R)-6-hydroxy-7,18-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]propanoic acid
CID 68776699
acetic acid;(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 87060263

Frequently Asked Questions

What is the IUPAC name of 2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-formyloxyacetic acid?
The IUPAC name of 2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-formyloxyacetic acid (CID 164781814) is 2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-formyloxyacetic acid.
What is the SMILES notation for 2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-formyloxyacetic acid?
The canonical SMILES for 2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-formyloxyacetic acid is C#C[C@@]1(C(OC=O)C(=O)O)CCC2C3C(C)CC4=CC(=O)CCC4C3CC[C@@]21C.
What is the InChIKey of 2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-formyloxyacetic acid?
The InChIKey is QPSHWUDLFHJDRS-NLGUPLNISA-N. The full InChI is InChI=1S/C24H30O5/c1-4-24(21(22(27)28)29-13-25)10-8-19-20-14(2)11-15-12-16(26)5-6-17(15)18(20)7-9-23(19,24)3/h1,12-14,17-21H,5-11H2,2-3H3,(H,27,28)/t14?,17?,18?,19?,20?,21?,23-,24-/m0/s1.
What are the key properties of 2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-formyloxyacetic acid?
2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-formyloxyacetic acid has a molecular weight of 398.50 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R,13S,17S)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-formyloxyacetic acid is sourced from PubChem (CID 164781814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).