(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[2-(2-fluoroethyl)tetrazol-5-yl]-3-hydroxy-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one

C33H46FN5O2 — CID 155791510

IUPAC(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[2-(2-fluoroethyl)tetrazol-5-yl]-3-hydroxy-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one
SMILES[C-]#[N+]C1=C(O)C(C)(C)[C@@H]2CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(c5nnn(CCF)n5)CC[C@]43C)[C@@]2(C)C1
InChIInChI=1S/C33H46FN5O2/c1-28(2)11-13-33(27-36-38-39(37-27)16-15-34)14-12-32(7)25(20(33)18-28)22(40)17-24-30(5)19-21(35-8)26(41)29(3,4)23(30)9-10-31(24,32)6/h17,20,23,25,41H,9-16,18-19H2,1-7H3/t20-,23-,25-,30-,31+,32+,33-/m0/s1
InChIKeySMYGFKAFWNUDQN-VFZQLLPWSA-N
MW563.76 g/mol
LogP7.17
Rot. Bonds3

About (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[2-(2-fluoroethyl)tetrazol-5-yl]-3-hydroxy-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one

(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[2-(2-fluoroethyl)tetrazol-5-yl]-3-hydroxy-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one (PubChem CID 155791510) has the molecular formula C33H46FN5O2 and a molecular weight of 563.76 g/mol. Its IUPAC name is (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[2-(2-fluoroethyl)tetrazol-5-yl]-3-hydroxy-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one.

Molecular Properties

Compound Name(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[2-(2-fluoroethyl)tetrazol-5-yl]-3-hydroxy-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one
PubChem CID155791510
Molecular FormulaC33H46FN5O2
Molecular Weight563.76 g/mol
Exact Mass563.36
IUPAC Name(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[2-(2-fluoroethyl)tetrazol-5-yl]-3-hydroxy-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one
SMILES[C-]#[N+]C1=C(O)C(C)(C)[C@@H]2CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(c5nnn(CCF)n5)CC[C@]43C)[C@@]2(C)C1
InChIInChI=1S/C33H46FN5O2/c1-28(2)11-13-33(27-36-38-39(37-27)16-15-34)14-12-32(7)25(20(33)18-28)22(40)17-24-30(5)19-21(35-8)26(41)29(3,4)23(30)9-10-31(24,32)6/h17,20,23,25,41H,9-16,18-19H2,1-7H3/t20-,23-,25-,30-,31+,32+,33-/m0/s1
InChIKeySMYGFKAFWNUDQN-VFZQLLPWSA-N
XLogP7.17
TPSA85.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.76
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[2-(2-fluoroethyl)tetrazol-5-yl]-3-hydroxy-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one with MolForge

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Related Compounds

(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-3-hydroxy-8a-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one
CID 155791528
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-3-hydroxy-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one
CID 155791491
(4R,4aR,6aR,6aS,6bR,8aS,12aS,14bS)-3-hydroxy-4-(hydroxymethyl)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one
CID 160742338
CID 172960501
CID 172960501
(4aR,6aR,6aS,6bR,8aR,12aS,14bS)-2-isocyano-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-3,13-dione
CID 158285776
methyl N-[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]carbamate
CID 171454283
(1S,2R,5S,10S,11R,15S,23R)-1,2,8,8,15,22,22-heptamethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one
CID 155791565
methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-10-hydroxy-11-isocyano-2,2,6a,6b,12a-pentamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,12,14a,14b-dodecahydropicene-4a-carboxylate
CID 88988550
tert-butyl 2-[[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]methyl]-3-oxopyrazolidine-1-carboxylate
CID 171454374
methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 10744218
CID 172986692
CID 172986692
methyl (4aS,6aR,6bS,11Z,12aS,14aR,14bS)-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 163594809

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[2-(2-fluoroethyl)tetrazol-5-yl]-3-hydroxy-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one?
The IUPAC name of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[2-(2-fluoroethyl)tetrazol-5-yl]-3-hydroxy-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one (CID 155791510) is (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[2-(2-fluoroethyl)tetrazol-5-yl]-3-hydroxy-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one.
What is the SMILES notation for (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[2-(2-fluoroethyl)tetrazol-5-yl]-3-hydroxy-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one?
The canonical SMILES for (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[2-(2-fluoroethyl)tetrazol-5-yl]-3-hydroxy-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one is [C-]#[N+]C1=C(O)C(C)(C)[C@@H]2CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(c5nnn(CCF)n5)CC[C@]43C)[C@@]2(C)C1.
What is the InChIKey of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[2-(2-fluoroethyl)tetrazol-5-yl]-3-hydroxy-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one?
The InChIKey is SMYGFKAFWNUDQN-VFZQLLPWSA-N. The full InChI is InChI=1S/C33H46FN5O2/c1-28(2)11-13-33(27-36-38-39(37-27)16-15-34)14-12-32(7)25(20(33)18-28)22(40)17-24-30(5)19-21(35-8)26(41)29(3,4)23(30)9-10-31(24,32)6/h17,20,23,25,41H,9-16,18-19H2,1-7H3/t20-,23-,25-,30-,31+,32+,33-/m0/s1.
What are the key properties of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[2-(2-fluoroethyl)tetrazol-5-yl]-3-hydroxy-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one?
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[2-(2-fluoroethyl)tetrazol-5-yl]-3-hydroxy-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one has a molecular weight of 563.76 g/mol, XLogP of 7.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[2-(2-fluoroethyl)tetrazol-5-yl]-3-hydroxy-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one is sourced from PubChem (CID 155791510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).