1-[(3R,5R,8R,9R,10R,12R,13R,14R,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea

C30H47N3O6 — CID 146468442

IUPAC1-[(3R,5R,8R,9R,10R,12R,13R,14R,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea
SMILESC[C@@]12CC[C@@H](NC(=O)NCCN3CC[C@H](O)C3)C[C@H]1CC[C@@H]1[C@H]2C[C@@H](O)[C@@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O
InChIInChI=1S/C30H47N3O6/c1-28-8-5-20(32-27(37)31-10-12-33-11-7-21(34)16-33)14-19(28)3-4-23-24(28)15-25(35)29(2)22(6-9-30(23,29)38)18-13-26(36)39-17-18/h13,19-25,34-35,38H,3-12,14-17H2,1-2H3,(H2,31,32,37)/t19-,20-,21+,22-,23-,24-,25-,28-,29-,30-/m1/s1
InChIKeyBQHVXVCSXWFBJV-ANQMOBQXSA-N
MW545.72 g/mol
LogP1.95
Rot. Bonds5

About 1-[(3R,5R,8R,9R,10R,12R,13R,14R,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea

1-[(3R,5R,8R,9R,10R,12R,13R,14R,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea (PubChem CID 146468442) has the molecular formula C30H47N3O6 and a molecular weight of 545.72 g/mol. Its IUPAC name is 1-[(3R,5R,8R,9R,10R,12R,13R,14R,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-[(3R,5R,8R,9R,10R,12R,13R,14R,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea
PubChem CID146468442
Molecular FormulaC30H47N3O6
Molecular Weight545.72 g/mol
Exact Mass545.35
IUPAC Name1-[(3R,5R,8R,9R,10R,12R,13R,14R,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea
SMILESC[C@@]12CC[C@@H](NC(=O)NCCN3CC[C@H](O)C3)C[C@H]1CC[C@@H]1[C@H]2C[C@@H](O)[C@@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O
InChIInChI=1S/C30H47N3O6/c1-28-8-5-20(32-27(37)31-10-12-33-11-7-21(34)16-33)14-19(28)3-4-23-24(28)15-25(35)29(2)22(6-9-30(23,29)38)18-13-26(36)39-17-18/h13,19-25,34-35,38H,3-12,14-17H2,1-2H3,(H2,31,32,37)/t19-,20-,21+,22-,23-,24-,25-,28-,29-,30-/m1/s1
InChIKeyBQHVXVCSXWFBJV-ANQMOBQXSA-N
XLogP1.95
TPSA131.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.72
LogP ≤ 51.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 1-[(3R,5R,8R,9R,10R,12R,13R,14R,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R,8R,9R,10R,12R,13R,14R,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea?
The IUPAC name of 1-[(3R,5R,8R,9R,10R,12R,13R,14R,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea (CID 146468442) is 1-[(3R,5R,8R,9R,10R,12R,13R,14R,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea.
What is the SMILES notation for 1-[(3R,5R,8R,9R,10R,12R,13R,14R,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea?
The canonical SMILES for 1-[(3R,5R,8R,9R,10R,12R,13R,14R,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea is C[C@@]12CC[C@@H](NC(=O)NCCN3CC[C@H](O)C3)C[C@H]1CC[C@@H]1[C@H]2C[C@@H](O)[C@@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O.
What is the InChIKey of 1-[(3R,5R,8R,9R,10R,12R,13R,14R,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea?
The InChIKey is BQHVXVCSXWFBJV-ANQMOBQXSA-N. The full InChI is InChI=1S/C30H47N3O6/c1-28-8-5-20(32-27(37)31-10-12-33-11-7-21(34)16-33)14-19(28)3-4-23-24(28)15-25(35)29(2)22(6-9-30(23,29)38)18-13-26(36)39-17-18/h13,19-25,34-35,38H,3-12,14-17H2,1-2H3,(H2,31,32,37)/t19-,20-,21+,22-,23-,24-,25-,28-,29-,30-/m1/s1.
What are the key properties of 1-[(3R,5R,8R,9R,10R,12R,13R,14R,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea?
1-[(3R,5R,8R,9R,10R,12R,13R,14R,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea has a molecular weight of 545.72 g/mol, XLogP of 1.95, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R,8R,9R,10R,12R,13R,14R,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea is sourced from PubChem (CID 146468442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).