[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate;pentanedioic acid

C34H57NO8 — CID 70586739

IUPAC[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate;pentanedioic acid
SMILESCCCN(CCC)CC(=O)O[C@H]1C[C@]2(C)[C@@H](C(C)=O)CC[C@H]2[C@@H]2CC[C@H]3C[C@H](O)CC[C@]3(C)[C@H]21.O=C(O)CCCC(=O)O
InChIInChI=1S/C29H49NO4.C5H8O4/c1-6-14-30(15-7-2)18-26(33)34-25-17-29(5)23(19(3)31)10-11-24(29)22-9-8-20-16-21(32)12-13-28(20,4)27(22)25;6-4(7)2-1-3-5(8)9/h20-25,27,32H,6-18H2,1-5H3;1-3H2,(H,6,7)(H,8,9)/t20-,21+,22-,23+,24-,25-,27+,28-,29+;/m0./s1
InChIKeyJSAAFAFNDPEZTQ-NZHGJRLASA-N
MW607.83 g/mol
LogP5.56
Rot. Bonds12

About [(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate;pentanedioic acid

[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate;pentanedioic acid (PubChem CID 70586739) has the molecular formula C34H57NO8 and a molecular weight of 607.83 g/mol. Its IUPAC name is [(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate;pentanedioic acid.

Molecular Properties

Compound Name[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate;pentanedioic acid
PubChem CID70586739
Molecular FormulaC34H57NO8
Molecular Weight607.83 g/mol
Exact Mass607.41
IUPAC Name[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate;pentanedioic acid
SMILESCCCN(CCC)CC(=O)O[C@H]1C[C@]2(C)[C@@H](C(C)=O)CC[C@H]2[C@@H]2CC[C@H]3C[C@H](O)CC[C@]3(C)[C@H]21.O=C(O)CCCC(=O)O
InChIInChI=1S/C29H49NO4.C5H8O4/c1-6-14-30(15-7-2)18-26(33)34-25-17-29(5)23(19(3)31)10-11-24(29)22-9-8-20-16-21(32)12-13-28(20,4)27(22)25;6-4(7)2-1-3-5(8)9/h20-25,27,32H,6-18H2,1-5H3;1-3H2,(H,6,7)(H,8,9)/t20-,21+,22-,23+,24-,25-,27+,28-,29+;/m0./s1
InChIKeyJSAAFAFNDPEZTQ-NZHGJRLASA-N
XLogP5.56
TPSA141.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.83
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate;pentanedioic acid with MolForge

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Related Compounds

[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate
CID 86736868
[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-iodoacetate
CID 86736867
[(8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] prop-2-enoate
CID 70586511
[(8S,9S,10S,13S,14S,17S)-17-acetyl-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(diethylamino)acetate
CID 70585599
[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-piperidin-1-ylacetate;hydrochloride
CID 70585080
[(8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-piperidin-1-ylacetate;hydrochloride
CID 70585081
[(2S,3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(diethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 70584058
[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(2-methylpiperidin-1-yl)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 70583691
[(1S,2S,11S,12S,15S,16S)-15-acetyl-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-18-yl] 2-[butyl(methyl)amino]acetate
CID 88778270
[(1S,2S,4R,6S,8S,11S,12S,15S,16S,18S)-15-acetyl-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-18-yl] 2-[butyl(methyl)amino]acetate
CID 86736866
1-[(3R,8S,10S,11R,13S,17S)-11-(dimethylamino)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;ethane
CID 167482394
(17-acetyl-11-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 541255

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate;pentanedioic acid?
The IUPAC name of [(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate;pentanedioic acid (CID 70586739) is [(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate;pentanedioic acid.
What is the SMILES notation for [(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate;pentanedioic acid?
The canonical SMILES for [(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate;pentanedioic acid is CCCN(CCC)CC(=O)O[C@H]1C[C@]2(C)[C@@H](C(C)=O)CC[C@H]2[C@@H]2CC[C@H]3C[C@H](O)CC[C@]3(C)[C@H]21.O=C(O)CCCC(=O)O.
What is the InChIKey of [(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate;pentanedioic acid?
The InChIKey is JSAAFAFNDPEZTQ-NZHGJRLASA-N. The full InChI is InChI=1S/C29H49NO4.C5H8O4/c1-6-14-30(15-7-2)18-26(33)34-25-17-29(5)23(19(3)31)10-11-24(29)22-9-8-20-16-21(32)12-13-28(20,4)27(22)25;6-4(7)2-1-3-5(8)9/h20-25,27,32H,6-18H2,1-5H3;1-3H2,(H,6,7)(H,8,9)/t20-,21+,22-,23+,24-,25-,27+,28-,29+;/m0./s1.
What are the key properties of [(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate;pentanedioic acid?
[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate;pentanedioic acid has a molecular weight of 607.83 g/mol, XLogP of 5.56, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate;pentanedioic acid is sourced from PubChem (CID 70586739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).