methyl (4R)-4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-7-[2-(4-methoxyphenyl)acetyl]oxy-10,13-dimethyl-12-(phenylcarbamoyloxy)-3-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate chloride

C45H63ClN4O7 — CID 10795479

IUPACmethyl (4R)-4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-7-[2-(4-methoxyphenyl)acetyl]oxy-10,13-dimethyl-12-(phenylcarbamoyloxy)-3-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate chloride
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)Cc4ccc(OC)cc4)CC4C[C@H](NC5=[NH+]CCCN5)CC[C@]4(C)[C@H]3C[C@H](OC(=O)Nc3ccccc3)[C@]12C.[Cl-]
InChIInChI=1S/C45H62N4O7.ClH/c1-28(12-19-39(50)54-5)34-17-18-35-41-36(27-38(45(34,35)3)56-43(52)49-31-10-7-6-8-11-31)44(2)21-20-32(48-42-46-22-9-23-47-42)25-30(44)26-37(41)55-40(51)24-29-13-15-33(53-4)16-14-29;/h6-8,10-11,13-16,28,30,32,34-38,41H,9,12,17-27H2,1-5H3,(H,49,52)(H2,46,47,48);1H/t28-,30?,32-,34-,35+,36+,37-,38+,41+,44+,45-;/m1./s1
InChIKeyCBPSYPLEZFKSHK-PBBYMUHMSA-N
MW807.47 g/mol
LogP2.63
Rot. Bonds11

About methyl (4R)-4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-7-[2-(4-methoxyphenyl)acetyl]oxy-10,13-dimethyl-12-(phenylcarbamoyloxy)-3-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate chloride

methyl (4R)-4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-7-[2-(4-methoxyphenyl)acetyl]oxy-10,13-dimethyl-12-(phenylcarbamoyloxy)-3-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate chloride (PubChem CID 10795479) has the molecular formula C45H63ClN4O7 and a molecular weight of 807.47 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-7-[2-(4-methoxyphenyl)acetyl]oxy-10,13-dimethyl-12-(phenylcarbamoyloxy)-3-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate chloride.

Molecular Properties

Compound Namemethyl (4R)-4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-7-[2-(4-methoxyphenyl)acetyl]oxy-10,13-dimethyl-12-(phenylcarbamoyloxy)-3-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate chloride
PubChem CID10795479
Molecular FormulaC45H63ClN4O7
Molecular Weight807.47 g/mol
Exact Mass806.44
IUPAC Namemethyl (4R)-4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-7-[2-(4-methoxyphenyl)acetyl]oxy-10,13-dimethyl-12-(phenylcarbamoyloxy)-3-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate chloride
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)Cc4ccc(OC)cc4)CC4C[C@H](NC5=[NH+]CCCN5)CC[C@]4(C)[C@H]3C[C@H](OC(=O)Nc3ccccc3)[C@]12C.[Cl-]
InChIInChI=1S/C45H62N4O7.ClH/c1-28(12-19-39(50)54-5)34-17-18-35-41-36(27-38(45(34,35)3)56-43(52)49-31-10-7-6-8-11-31)44(2)21-20-32(48-42-46-22-9-23-47-42)25-30(44)26-37(41)55-40(51)24-29-13-15-33(53-4)16-14-29;/h6-8,10-11,13-16,28,30,32,34-38,41H,9,12,17-27H2,1-5H3,(H,49,52)(H2,46,47,48);1H/t28-,30?,32-,34-,35+,36+,37-,38+,41+,44+,45-;/m1./s1
InChIKeyCBPSYPLEZFKSHK-PBBYMUHMSA-N
XLogP2.63
TPSA138.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500807.47
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (4R)-4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-7-[2-(4-methoxyphenyl)acetyl]oxy-10,13-dimethyl-12-(phenylcarbamoyloxy)-3-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-methoxy-2-oxoethyl) (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-bis(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11636231
[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-hydrazinyl-5-oxopentan-2-yl]-3-hydroxy-10,13-dimethyl-12-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] N-phenylcarbamate
CID 11513066
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 118243828
methyl 4-[(3R,5S,7R,12R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 6428113
methyl (4R)-4-[(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124897018
methyl (4S)-4-[(3S,5R,7R,8R,9S,10S,12R,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 99572931
methyl (4R)-4-[(3R,5S,7R,8R,9R,10S,12S,13R,14R,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 9499563
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris[[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate trichloride
CID 122191678
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
[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-17-[(2R)-5-oxo-5-phenylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 102100306
[(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

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-7-[2-(4-methoxyphenyl)acetyl]oxy-10,13-dimethyl-12-(phenylcarbamoyloxy)-3-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate chloride?
The IUPAC name of methyl (4R)-4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-7-[2-(4-methoxyphenyl)acetyl]oxy-10,13-dimethyl-12-(phenylcarbamoyloxy)-3-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate chloride (CID 10795479) is methyl (4R)-4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-7-[2-(4-methoxyphenyl)acetyl]oxy-10,13-dimethyl-12-(phenylcarbamoyloxy)-3-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate chloride.
What is the SMILES notation for methyl (4R)-4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-7-[2-(4-methoxyphenyl)acetyl]oxy-10,13-dimethyl-12-(phenylcarbamoyloxy)-3-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate chloride?
The canonical SMILES for methyl (4R)-4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-7-[2-(4-methoxyphenyl)acetyl]oxy-10,13-dimethyl-12-(phenylcarbamoyloxy)-3-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate chloride is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)Cc4ccc(OC)cc4)CC4C[C@H](NC5=[NH+]CCCN5)CC[C@]4(C)[C@H]3C[C@H](OC(=O)Nc3ccccc3)[C@]12C.[Cl-].
What is the InChIKey of methyl (4R)-4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-7-[2-(4-methoxyphenyl)acetyl]oxy-10,13-dimethyl-12-(phenylcarbamoyloxy)-3-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate chloride?
The InChIKey is CBPSYPLEZFKSHK-PBBYMUHMSA-N. The full InChI is InChI=1S/C45H62N4O7.ClH/c1-28(12-19-39(50)54-5)34-17-18-35-41-36(27-38(45(34,35)3)56-43(52)49-31-10-7-6-8-11-31)44(2)21-20-32(48-42-46-22-9-23-47-42)25-30(44)26-37(41)55-40(51)24-29-13-15-33(53-4)16-14-29;/h6-8,10-11,13-16,28,30,32,34-38,41H,9,12,17-27H2,1-5H3,(H,49,52)(H2,46,47,48);1H/t28-,30?,32-,34-,35+,36+,37-,38+,41+,44+,45-;/m1./s1.
What are the key properties of methyl (4R)-4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-7-[2-(4-methoxyphenyl)acetyl]oxy-10,13-dimethyl-12-(phenylcarbamoyloxy)-3-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate chloride?
methyl (4R)-4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-7-[2-(4-methoxyphenyl)acetyl]oxy-10,13-dimethyl-12-(phenylcarbamoyloxy)-3-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate chloride has a molecular weight of 807.47 g/mol, XLogP of 2.63, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-7-[2-(4-methoxyphenyl)acetyl]oxy-10,13-dimethyl-12-(phenylcarbamoyloxy)-3-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate chloride is sourced from PubChem (CID 10795479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).