(1S,2R,3S,4S,5S)-5-[2-[(3R,4aS,6aR,6bS,8aS,12aS,14aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]cyclopropyl]-2,3-dihydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycycloheptane-1-carboxylic acid

C54H86O16 — CID 155378496

About (1S,2R,3S,4S,5S)-5-[2-[(3R,4aS,6aR,6bS,8aS,12aS,14aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]cyclopropyl]-2,3-dihydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycycloheptane-1-carboxylic acid

(1S,2R,3S,4S,5S)-5-[2-[(3R,4aS,6aR,6bS,8aS,12aS,14aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]cyclopropyl]-2,3-dihydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycycloheptane-1-carboxylic acid (PubChem CID 155378496) has the molecular formula C54H86O16 and a molecular weight of 991.27 g/mol. Its IUPAC name is (1S,2R,3S,4S,5S)-5-[2-[(3R,4aS,6aR,6bS,8aS,12aS,14aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]cyclopropyl]-2,3-dihydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycycloheptane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,3S,4S,5S)-5-[2-[(3R,4aS,6aR,6bS,8aS,12aS,14aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]cyclopropyl]-2,3-dihydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycycloheptane-1-carboxylic acid
• PubChem CID: 155378496
• Molecular Formula: C54H86O16
• Molecular Weight: 991.27 g/mol
• Exact Mass: 990.59
• IUPAC Name: (1S,2R,3S,4S,5S)-5-[2-[(3R,4aS,6aR,6bS,8aS,12aS,14aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]cyclopropyl]-2,3-dihydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycycloheptane-1-carboxylic acid
• SMILES: CC1(C)CC[C@]2(C(=O)C[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](C6CC6[C@@H]6CC[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C54H86O16/c1-49(2)16-18-54(37(57)21-32-39(59)42(62)40(60)33(23-55)68-32)19-17-52(6)30(31(54)22-49)10-11-36-51(5)14-12-29(50(3,4)35(51)13-15-53(36,52)7)28-20-27(28)25-8-9-26(47(66)67)38(58)44(64)46(25)70-48-45(65)43(63)41(61)34(24-56)69-48/h10,25-29,31-36,38-46,48,55-56,58-65H,8-9,11-24H2,1-7H3,(H,66,67)/t25-,26-,27?,28?,29+,31-,32-,33+,34+,35-,36+,38+,39-,40+,41+,42+,43-,44-,45+,46-,48-,51-,52+,53+,54-/m0/s1
• InChIKey: BPHMHODJQPIJQV-QUHGMSDNSA-N
• XLogP: 2.86
• TPSA: 284.36 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.27
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S,5S)-5-[2-[(3R,4aS,6aR,6bS,8aS,12aS,14aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]cyclopropyl]-2,3-dihydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycycloheptane-1-carboxylic acid?

The IUPAC name of (1S,2R,3S,4S,5S)-5-[2-[(3R,4aS,6aR,6bS,8aS,12aS,14aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]cyclopropyl]-2,3-dihydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycycloheptane-1-carboxylic acid (CID 155378496) is (1S,2R,3S,4S,5S)-5-[2-[(3R,4aS,6aR,6bS,8aS,12aS,14aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]cyclopropyl]-2,3-dihydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycycloheptane-1-carboxylic acid.

What is the SMILES notation for (1S,2R,3S,4S,5S)-5-[2-[(3R,4aS,6aR,6bS,8aS,12aS,14aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]cyclopropyl]-2,3-dihydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycycloheptane-1-carboxylic acid?

The canonical SMILES for (1S,2R,3S,4S,5S)-5-[2-[(3R,4aS,6aR,6bS,8aS,12aS,14aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]cyclopropyl]-2,3-dihydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycycloheptane-1-carboxylic acid is CC1(C)CC[C@]2(C(=O)C[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](C6CC6[C@@H]6CC[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of (1S,2R,3S,4S,5S)-5-[2-[(3R,4aS,6aR,6bS,8aS,12aS,14aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]cyclopropyl]-2,3-dihydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycycloheptane-1-carboxylic acid?

The InChIKey is BPHMHODJQPIJQV-QUHGMSDNSA-N. The full InChI is InChI=1S/C54H86O16/c1-49(2)16-18-54(37(57)21-32-39(59)42(62)40(60)33(23-55)68-32)19-17-52(6)30(31(54)22-49)10-11-36-51(5)14-12-29(50(3,4)35(51)13-15-53(36,52)7)28-20-27(28)25-8-9-26(47(66)67)38(58)44(64)46(25)70-48-45(65)43(63)41(61)34(24-56)69-48/h10,25-29,31-36,38-46,48,55-56,58-65H,8-9,11-24H2,1-7H3,(H,66,67)/t25-,26-,27?,28?,29+,31-,32-,33+,34+,35-,36+,38+,39-,40+,41+,42+,43-,44-,45+,46-,48-,51-,52+,53+,54-/m0/s1.

What are the key properties of (1S,2R,3S,4S,5S)-5-[2-[(3R,4aS,6aR,6bS,8aS,12aS,14aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]cyclopropyl]-2,3-dihydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycycloheptane-1-carboxylic acid?

(1S,2R,3S,4S,5S)-5-[2-[(3R,4aS,6aR,6bS,8aS,12aS,14aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]cyclopropyl]-2,3-dihydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycycloheptane-1-carboxylic acid has a molecular weight of 991.27 g/mol, XLogP of 2.86, 10 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S,4S,5S)-5-[2-[(3R,4aS,6aR,6bS,8aS,12aS,14aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]cyclopropyl]-2,3-dihydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycycloheptane-1-carboxylic acid is sourced from PubChem (CID 155378496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).