(3R,5S,8S,9S,10S,13S,14R,17R)-17-[(2S)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-3-[(2R,3S,4R,5S,6S)-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one

C54H88O21 — CID 162933477

About (3R,5S,8S,9S,10S,13S,14R,17R)-17-[(2S)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-3-[(2R,3S,4R,5S,6S)-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one

(3R,5S,8S,9S,10S,13S,14R,17R)-17-[(2S)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-3-[(2R,3S,4R,5S,6S)-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one (PubChem CID 162933477) has the molecular formula C54H88O21 and a molecular weight of 1073.28 g/mol. Its IUPAC name is (3R,5S,8S,9S,10S,13S,14R,17R)-17-[(2S)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-3-[(2R,3S,4R,5S,6S)-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one.

Molecular Properties

• Compound Name: (3R,5S,8S,9S,10S,13S,14R,17R)-17-[(2S)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-3-[(2R,3S,4R,5S,6S)-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
• PubChem CID: 162933477
• Molecular Formula: C54H88O21
• Molecular Weight: 1073.28 g/mol
• Exact Mass: 1072.58
• IUPAC Name: (3R,5S,8S,9S,10S,13S,14R,17R)-17-[(2S)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-3-[(2R,3S,4R,5S,6S)-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
• SMILES: CC(C)=CC(=O)C[C@](C)(O)[C@@H]1CC[C@]2(C)[C@H]1C(=O)C[C@H]1[C@]3(C)CC[C@@H](O[C@@H]4O[C@@H](CO[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@@H](O[C@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O)[C@@H]4O[C@@H]4O[C@H](C)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@H]3CC[C@@]12C
• InChI: InChI=1S/C54H88O21/c1-22(2)18-26(55)20-54(11,67)27-12-16-53(10)33(27)28(56)19-31-51(8)15-14-32(50(6,7)30(51)13-17-52(31,53)9)73-49-45(75-48-43(66)40(63)36(59)25(5)71-48)44(74-47-42(65)39(62)35(58)24(4)70-47)37(60)29(72-49)21-68-46-41(64)38(61)34(57)23(3)69-46/h18,23-25,27,29-49,57-67H,12-17,19-21H2,1-11H3/t23-,24-,25-,27-,29+,30-,31+,32-,33-,34-,35+,36+,37+,38+,39+,40-,41+,42-,43+,44-,45+,46-,47-,48+,49+,51-,52+,53-,54+/m1/s1
• InChIKey: IJWRDCGWZHZENT-DAAMWIHYSA-N
• XLogP: 0.27
• TPSA: 330.51 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.28
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S,9S,10S,13S,14R,17R)-17-[(2S)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-3-[(2R,3S,4R,5S,6S)-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one?

The IUPAC name of (3R,5S,8S,9S,10S,13S,14R,17R)-17-[(2S)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-3-[(2R,3S,4R,5S,6S)-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one (CID 162933477) is (3R,5S,8S,9S,10S,13S,14R,17R)-17-[(2S)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-3-[(2R,3S,4R,5S,6S)-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one.

What is the SMILES notation for (3R,5S,8S,9S,10S,13S,14R,17R)-17-[(2S)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-3-[(2R,3S,4R,5S,6S)-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one?

The canonical SMILES for (3R,5S,8S,9S,10S,13S,14R,17R)-17-[(2S)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-3-[(2R,3S,4R,5S,6S)-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one is CC(C)=CC(=O)C[C@](C)(O)[C@@H]1CC[C@]2(C)[C@H]1C(=O)C[C@H]1[C@]3(C)CC[C@@H](O[C@@H]4O[C@@H](CO[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@@H](O[C@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O)[C@@H]4O[C@@H]4O[C@H](C)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@H]3CC[C@@]12C.

What is the InChIKey of (3R,5S,8S,9S,10S,13S,14R,17R)-17-[(2S)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-3-[(2R,3S,4R,5S,6S)-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one?

The InChIKey is IJWRDCGWZHZENT-DAAMWIHYSA-N. The full InChI is InChI=1S/C54H88O21/c1-22(2)18-26(55)20-54(11,67)27-12-16-53(10)33(27)28(56)19-31-51(8)15-14-32(50(6,7)30(51)13-17-52(31,53)9)73-49-45(75-48-43(66)40(63)36(59)25(5)71-48)44(74-47-42(65)39(62)35(58)24(4)70-47)37(60)29(72-49)21-68-46-41(64)38(61)34(57)23(3)69-46/h18,23-25,27,29-49,57-67H,12-17,19-21H2,1-11H3/t23-,24-,25-,27-,29+,30-,31+,32-,33-,34-,35+,36+,37+,38+,39+,40-,41+,42-,43+,44-,45+,46-,47-,48+,49+,51-,52+,53-,54+/m1/s1.

What are the key properties of (3R,5S,8S,9S,10S,13S,14R,17R)-17-[(2S)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-3-[(2R,3S,4R,5S,6S)-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one?

(3R,5S,8S,9S,10S,13S,14R,17R)-17-[(2S)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-3-[(2R,3S,4R,5S,6S)-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one has a molecular weight of 1073.28 g/mol, XLogP of 0.27, 13 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S,9S,10S,13S,14R,17R)-17-[(2S)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-3-[(2R,3S,4R,5S,6S)-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one is sourced from PubChem (CID 162933477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).