bis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione

C98H145N3O9 — CID 167625609

About bis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione

bis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione (PubChem CID 167625609) has the molecular formula C98H145N3O9 and a molecular weight of 1509.25 g/mol. Its IUPAC name is bis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione.

Molecular Properties

• Compound Name: bis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione
• PubChem CID: 167625609
• Molecular Formula: C98H145N3O9
• Molecular Weight: 1509.25 g/mol
• Exact Mass: 1508.10
• IUPAC Name: bis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione
• SMILES: [C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(O)CC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(O)CC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(COC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
• InChI: InChI=1S/2C33H49NO3.C32H47NO3/c2*1-10-25(36)33-15-13-28(2,3)18-20(33)26-22(35)17-24-30(6)19-21(34-9)27(37)29(4,5)23(30)11-12-31(24,7)32(26,8)14-16-33;1-27(2)12-14-32(19-36-9)15-13-31(7)25(20(32)17-27)22(34)16-24-29(5)18-21(33-8)26(35)28(3,4)23(29)10-11-30(24,31)6/h2*19-20,23-26,36H,10-18H2,1-8H3;18,20,23-25H,10-17,19H2,1-7,9H3/t2*20-,23-,24+,25?,26-,30-,31+,32+,33-;20-,23-,24+,25-,29-,30+,31+,32+/m000/s1
• InChIKey: NBDQEUDJHQAPKF-CPRCVKERSA-N
• XLogP: 22.11
• TPSA: 165.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1509.25
LogP ≤ 5	22.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione?

The IUPAC name of bis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione (CID 167625609) is bis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione.

What is the SMILES notation for bis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione?

The canonical SMILES for bis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione is [C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(O)CC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(O)CC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(COC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.

What is the InChIKey of bis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione?

The InChIKey is NBDQEUDJHQAPKF-CPRCVKERSA-N. The full InChI is InChI=1S/2C33H49NO3.C32H47NO3/c2*1-10-25(36)33-15-13-28(2,3)18-20(33)26-22(35)17-24-30(6)19-21(34-9)27(37)29(4,5)23(30)11-12-31(24,7)32(26,8)14-16-33;1-27(2)12-14-32(19-36-9)15-13-31(7)25(20(32)17-27)22(34)16-24-29(5)18-21(33-8)26(35)28(3,4)23(29)10-11-30(24,31)6/h2*19-20,23-26,36H,10-18H2,1-8H3;18,20,23-25H,10-17,19H2,1-7,9H3/t2*20-,23-,24+,25?,26-,30-,31+,32+,33-;20-,23-,24+,25-,29-,30+,31+,32+/m000/s1.

What are the key properties of bis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione?

bis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione has a molecular weight of 1509.25 g/mol, XLogP of 22.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione is sourced from PubChem (CID 167625609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).