methyl (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C29H48O7 — CID 11785491

IUPACmethyl (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOCO[C@H]1C[C@H]2[C@@H]([C@H](OCOC)C[C@@H]3CC(=O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)OC)[C@@]12C
InChIInChI=1S/C29H48O7/c1-18(7-10-26(31)34-6)21-8-9-22-27-23(15-25(29(21,22)3)36-17-33-5)28(2)12-11-20(30)13-19(28)14-24(27)35-16-32-4/h18-19,21-25,27H,7-17H2,1-6H3/t18-,19+,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1
InChIKeyIPVXAACAMPYFBA-ZPTOEARBSA-N
MW508.70 g/mol
LogP5.00
Rot. Bonds10

About methyl (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 11785491) has the molecular formula C29H48O7 and a molecular weight of 508.70 g/mol. Its IUPAC name is methyl (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID11785491
Molecular FormulaC29H48O7
Molecular Weight508.70 g/mol
Exact Mass508.34
IUPAC Namemethyl (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOCO[C@H]1C[C@H]2[C@@H]([C@H](OCOC)C[C@@H]3CC(=O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)OC)[C@@]12C
InChIInChI=1S/C29H48O7/c1-18(7-10-26(31)34-6)21-8-9-22-27-23(15-25(29(21,22)3)36-17-33-5)28(2)12-11-20(30)13-19(28)14-24(27)35-16-32-4/h18-19,21-25,27H,7-17H2,1-6H3/t18-,19+,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1
InChIKeyIPVXAACAMPYFBA-ZPTOEARBSA-N
XLogP5.00
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

methyl (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3-oxo-7,12-bis(trimethylsilyloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 22295499
methyl 4-(7,12-diacetyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 622803
(4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-7-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155645115
methyl 4-[(7R,10S,12S,13R)-12-hydroxy-10,13-dimethyl-7-(oxan-2-yloxy)-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 71111908
methyl (4R)-4-[(5S,7R,8S,9R,10S,13S,14R,17S)-7-acetyloxy-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124915195
[(5R,10S,12S,13R)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-7-(oxan-2-yloxy)-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate
CID 157225974
[17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-7-(oxan-2-yloxy)-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate
CID 75991943
methyl 4-[(5R,12R)-12-acetyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 45048441
methyl (4R)-4-[(7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 170987639
methyl (4R)-4-[(2S,5R,7R,10S,13R,17R)-2-fluoro-7-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 164703343
[(7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] 5-hydroxy-4-oxopentanoate
CID 102184941
3-[[(8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl]oxy]-3-oxopropanoic acid
CID 102184946

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 11785491) is methyl (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is COCO[C@H]1C[C@H]2[C@@H]([C@H](OCOC)C[C@@H]3CC(=O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)OC)[C@@]12C.
What is the InChIKey of methyl (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is IPVXAACAMPYFBA-ZPTOEARBSA-N. The full InChI is InChI=1S/C29H48O7/c1-18(7-10-26(31)34-6)21-8-9-22-27-23(15-25(29(21,22)3)36-17-33-5)28(2)12-11-20(30)13-19(28)14-24(27)35-16-32-4/h18-19,21-25,27H,7-17H2,1-6H3/t18-,19+,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1.
What are the key properties of methyl (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 508.70 g/mol, XLogP of 5.00, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 11785491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).