[(10R,13S,16R)-17-acetyl-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ium-4-ylpropanoate chloride

C29H46ClNO4 — CID 44660647

IUPAC[(10R,13S,16R)-17-acetyl-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ium-4-ylpropanoate chloride
SMILESCC(=O)C1[C@H](C)CC2C3CC=C4CC(OC(=O)CC[NH+]5CCOCC5)CC[C@]4(C)C3CC[C@@]21C.[Cl-]
InChIInChI=1S/C29H45NO4.ClH/c1-19-17-25-23-6-5-21-18-22(34-26(32)9-12-30-13-15-33-16-14-30)7-10-28(21,3)24(23)8-11-29(25,4)27(19)20(2)31;/h5,19,22-25,27H,6-18H2,1-4H3;1H/t19-,22?,23?,24?,25?,27?,28+,29+;/m1./s1
InChIKeyKHVGBIBAEZUHEK-HSFRKOMYSA-N
MW508.14 g/mol
LogP0.62
Rot. Bonds5

About [(10R,13S,16R)-17-acetyl-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ium-4-ylpropanoate chloride

[(10R,13S,16R)-17-acetyl-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ium-4-ylpropanoate chloride (PubChem CID 44660647) has the molecular formula C29H46ClNO4 and a molecular weight of 508.14 g/mol. Its IUPAC name is [(10R,13S,16R)-17-acetyl-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ium-4-ylpropanoate chloride.

Molecular Properties

Compound Name[(10R,13S,16R)-17-acetyl-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ium-4-ylpropanoate chloride
PubChem CID44660647
Molecular FormulaC29H46ClNO4
Molecular Weight508.14 g/mol
Exact Mass507.31
IUPAC Name[(10R,13S,16R)-17-acetyl-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ium-4-ylpropanoate chloride
SMILESCC(=O)C1[C@H](C)CC2C3CC=C4CC(OC(=O)CC[NH+]5CCOCC5)CC[C@]4(C)C3CC[C@@]21C.[Cl-]
InChIInChI=1S/C29H45NO4.ClH/c1-19-17-25-23-6-5-21-18-22(34-26(32)9-12-30-13-15-33-16-14-30)7-10-28(21,3)24(23)8-11-29(25,4)27(19)20(2)31;/h5,19,22-25,27H,6-18H2,1-4H3;1H/t19-,22?,23?,24?,25?,27?,28+,29+;/m1./s1
InChIKeyKHVGBIBAEZUHEK-HSFRKOMYSA-N
XLogP0.62
TPSA57.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.14
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(10R,13S,16R)-17-acetyl-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ium-4-ylpropanoate chloride with MolForge

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Related Compounds

[(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
[(8S,9S,10R,13S,14S,17S)-17-acetyl-16-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 67557650
1-[(3S,8R,9R,10R,13S,14R,16R,17R)-3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 124828752
1-[(3S,8R,9R,10R,13R,14R,16S,17R)-3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 124914885
[(3S,8S,9S,10R,13S,14R,16S,17R)-17-acetyl-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11877480
[(3R,8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99572328
(17-acetyl-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 541144
(8R,9R,10R,13S,14R,16R,17S)-17-acetyl-10,13,16-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163135633
[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanoate
CID 67415614
[(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
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(10R,13S,16R)-17-acetyl-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ium-4-ylpropanoate chloride?
The IUPAC name of [(10R,13S,16R)-17-acetyl-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ium-4-ylpropanoate chloride (CID 44660647) is [(10R,13S,16R)-17-acetyl-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ium-4-ylpropanoate chloride.
What is the SMILES notation for [(10R,13S,16R)-17-acetyl-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ium-4-ylpropanoate chloride?
The canonical SMILES for [(10R,13S,16R)-17-acetyl-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ium-4-ylpropanoate chloride is CC(=O)C1[C@H](C)CC2C3CC=C4CC(OC(=O)CC[NH+]5CCOCC5)CC[C@]4(C)C3CC[C@@]21C.[Cl-].
What is the InChIKey of [(10R,13S,16R)-17-acetyl-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ium-4-ylpropanoate chloride?
The InChIKey is KHVGBIBAEZUHEK-HSFRKOMYSA-N. The full InChI is InChI=1S/C29H45NO4.ClH/c1-19-17-25-23-6-5-21-18-22(34-26(32)9-12-30-13-15-33-16-14-30)7-10-28(21,3)24(23)8-11-29(25,4)27(19)20(2)31;/h5,19,22-25,27H,6-18H2,1-4H3;1H/t19-,22?,23?,24?,25?,27?,28+,29+;/m1./s1.
What are the key properties of [(10R,13S,16R)-17-acetyl-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ium-4-ylpropanoate chloride?
[(10R,13S,16R)-17-acetyl-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ium-4-ylpropanoate chloride has a molecular weight of 508.14 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(10R,13S,16R)-17-acetyl-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-morpholin-4-ium-4-ylpropanoate chloride is sourced from PubChem (CID 44660647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).