[(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ylpropanoate

C28H41NO4 — CID 99569014

IUPAC[(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ylpropanoate
SMILESCC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H41NO4/c1-19(30)23-6-7-24-22-5-4-20-18-21(33-26(31)10-13-29-14-16-32-17-15-29)8-11-27(20,2)25(22)9-12-28(23,24)3/h4,6,21-22,24-25H,5,7-18H2,1-3H3/t21-,22-,24-,25-,27-,28+/m0/s1
InChIKeyPXRDIEDWVBDAAX-YITCJDPVSA-N
MW455.64 g/mol
LogP4.71
Rot. Bonds5

About [(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ylpropanoate

[(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ylpropanoate (PubChem CID 99569014) has the molecular formula C28H41NO4 and a molecular weight of 455.64 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ylpropanoate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ylpropanoate
PubChem CID99569014
Molecular FormulaC28H41NO4
Molecular Weight455.64 g/mol
Exact Mass455.30
IUPAC Name[(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ylpropanoate
SMILESCC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H41NO4/c1-19(30)23-6-7-24-22-5-4-20-18-21(33-26(31)10-13-29-14-16-32-17-15-29)8-11-27(20,2)25(22)9-12-28(23,24)3/h4,6,21-22,24-25H,5,7-18H2,1-3H3/t21-,22-,24-,25-,27-,28+/m0/s1
InChIKeyPXRDIEDWVBDAAX-YITCJDPVSA-N
XLogP4.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.64
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ylpropanoate with MolForge

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Related Compounds

[(3R,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ylpropanoate
CID 99569015
[(3S,8S,9R,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-piperidin-1-ylpropanoate
CID 25424893
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ylpropanoate
CID 11874089
[(3R,8S,9R,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ylpropanoate
CID 124899295
[(3R,8S,9S,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124898947
bis[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] butanedioate
CID 67415839
1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 101032843
(17-acetyl-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 3-piperidin-1-ylpropanoate
CID 3790102
[(3S,5S,8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate
CID 7079289
[(3R,5S,8R,9S,10S,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate
CID 124900884
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ium-4-ylpropanoate
CID 11874088
1-[(3R,8S,9R,10R,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 7092813

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ylpropanoate?
The IUPAC name of [(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ylpropanoate (CID 99569014) is [(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ylpropanoate.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ylpropanoate?
The canonical SMILES for [(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ylpropanoate is CC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ylpropanoate?
The InChIKey is PXRDIEDWVBDAAX-YITCJDPVSA-N. The full InChI is InChI=1S/C28H41NO4/c1-19(30)23-6-7-24-22-5-4-20-18-21(33-26(31)10-13-29-14-16-32-17-15-29)8-11-27(20,2)25(22)9-12-28(23,24)3/h4,6,21-22,24-25H,5,7-18H2,1-3H3/t21-,22-,24-,25-,27-,28+/m0/s1.
What are the key properties of [(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ylpropanoate?
[(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ylpropanoate has a molecular weight of 455.64 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ylpropanoate is sourced from PubChem (CID 99569014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).