methyl (3R,4R,5R,8R,9R,10R,13S,14R,15R)-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate

C33H52O6 — CID 44559552

IUPACmethyl (3R,4R,5R,8R,9R,10R,13S,14R,15R)-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CC(=O)OC)[C@H](C(C)(C)C(=O)OC)CC[C@]43C)[C@@H]12
InChIInChI=1S/C33H52O6/c1-20(2)21-13-16-33(28(36)39-10)18-17-31(6)22(26(21)33)11-12-24-30(5,19-25(34)37-8)23(14-15-32(24,31)7)29(3,4)27(35)38-9/h21-24,26H,1,11-19H2,2-10H3/t21-,22+,23-,24+,26+,30-,31+,32+,33-/m0/s1
InChIKeyUIIJCINPWIAKCV-MFEKPBSWSA-N
MW544.77 g/mol
LogP6.76
Rot. Bonds6

About methyl (3R,4R,5R,8R,9R,10R,13S,14R,15R)-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate

methyl (3R,4R,5R,8R,9R,10R,13S,14R,15R)-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate (PubChem CID 44559552) has the molecular formula C33H52O6 and a molecular weight of 544.77 g/mol. Its IUPAC name is methyl (3R,4R,5R,8R,9R,10R,13S,14R,15R)-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R,5R,8R,9R,10R,13S,14R,15R)-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate
PubChem CID44559552
Molecular FormulaC33H52O6
Molecular Weight544.77 g/mol
Exact Mass544.38
IUPAC Namemethyl (3R,4R,5R,8R,9R,10R,13S,14R,15R)-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CC(=O)OC)[C@H](C(C)(C)C(=O)OC)CC[C@]43C)[C@@H]12
InChIInChI=1S/C33H52O6/c1-20(2)21-13-16-33(28(36)39-10)18-17-31(6)22(26(21)33)11-12-24-30(5,19-25(34)37-8)23(14-15-32(24,31)7)29(3,4)27(35)38-9/h21-24,26H,1,11-19H2,2-10H3/t21-,22+,23-,24+,26+,30-,31+,32+,33-/m0/s1
InChIKeyUIIJCINPWIAKCV-MFEKPBSWSA-N
XLogP6.76
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.77
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3R,4R,5R,8R,9R,10R,13S,14R,15R)-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate 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

(+)-Betulonic acid
CID 122844
Methyl acetyl betulinate
CID 6451984
Kaurenoic Acid Methyl Ester
CID 529649
Ceanothenic Acid
CID 71451218
Methyl (17beta)-3-oxoandrost-4-ene-17-carboxylate
CID 165014
3-O-Acetylbetulinic acid
CID 10300534
Sebiferic acid
CID 5321206
ent-15-Oxo-kaur-16-en-19-oic acid methyl ester
CID 453153
9-Acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 289984
Methyl Betulonate
CID 10766700
3-Deoxybetulonic Acid
CID 11070248
NCGC00347643-02_C30H46O3_(5xi,9xi,13xi,18xi,19beta)-3-Oxolup-20(29)-en-28-oic acid
CID 45359621

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R,5R,8R,9R,10R,13S,14R,15R)-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate?
The IUPAC name of methyl (3R,4R,5R,8R,9R,10R,13S,14R,15R)-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate (CID 44559552) is methyl (3R,4R,5R,8R,9R,10R,13S,14R,15R)-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate.
What is the SMILES notation for methyl (3R,4R,5R,8R,9R,10R,13S,14R,15R)-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate?
The canonical SMILES for methyl (3R,4R,5R,8R,9R,10R,13S,14R,15R)-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate is C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CC(=O)OC)[C@H](C(C)(C)C(=O)OC)CC[C@]43C)[C@@H]12.
What is the InChIKey of methyl (3R,4R,5R,8R,9R,10R,13S,14R,15R)-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate?
The InChIKey is UIIJCINPWIAKCV-MFEKPBSWSA-N. The full InChI is InChI=1S/C33H52O6/c1-20(2)21-13-16-33(28(36)39-10)18-17-31(6)22(26(21)33)11-12-24-30(5,19-25(34)37-8)23(14-15-32(24,31)7)29(3,4)27(35)38-9/h21-24,26H,1,11-19H2,2-10H3/t21-,22+,23-,24+,26+,30-,31+,32+,33-/m0/s1.
What are the key properties of methyl (3R,4R,5R,8R,9R,10R,13S,14R,15R)-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate?
methyl (3R,4R,5R,8R,9R,10R,13S,14R,15R)-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate has a molecular weight of 544.77 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R,5R,8R,9R,10R,13S,14R,15R)-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate is sourced from PubChem (CID 44559552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).